Home Aldehydes 1001020-17-2
1001020-17-2,MFCD07186448
Catalog No.:AA0000VV
1001020-17-2 | 1H-Pyrazole-4-carboxaldehyde, 3-(1,1-dimethylethyl)-
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Technical Information
Catalog Number:
AA0000VV
Chemical Name:
1H-Pyrazole-4-carboxaldehyde, 3-(1,1-dimethylethyl)-
CAS Number:
1001020-17-2
Molecular Formula:
C8H12N2O
Molecular Weight:
152.1937
MDL Number:
MFCD07186448
IUPAC Name:
5-tert-butyl-1H-pyrazole-4-carbaldehyde
InChI:
InChI=1S/C8H12N2O/c1-8(2,3)7-6(5-11)4-9-10-7/h4-5H,1-3H3,(H,9,10)
InChI Key:
JQCJTNPAWAQSFC-UHFFFAOYSA-N
SMILES:
O=Cc1c[nH]nc1C(C)(C)C
Properties
Computed Properties
 
Complexity:
151  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
152.095g/mol
Formal Charge:
0
Heavy Atom Count:
11  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
152.197g/mol
Monoisotopic Mass:
152.095g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
45.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4  

Synonyms
 
1001020-17-2 
3-(tert-Butyl)-1H-pyrazole-4-carbaldehyde 
CTK7H8441 
CTK8F5208 
KS-00000HTC 
DTXSID10390247 
JQCJTNPAWAQSFC-UHFFFAOYSA-N 
BCP28736 
ZINC4384454 
MFCD07186448 
3-(tert-butyl)pyrazole-4-carbaldehyde 
AKOS000506096 
3-tert-Butyl-1H-pyrazole-4-carbaldehyde 
AM85434 
CB-4026 
MCULE-8373633517 
QC-8365 
AJ-51014 
AK-39329 
BAS 10156557 
BR-39329 
CJ-12028 
DS-13154 
3-TERT.BUTYL-1H-PYRAZOL-4-CARBALDEHYDE 
SC-14443 
AB0034335 
ST2410394 
TR-033749 
TR-044306 
4CH-000194 
BB 0219783 
FT-0687751 
ST50289658 
X8471 
3-tert-Butyl-1H-pyrazol-4-carbaldehyde 
EN300-24477 
S-6096 
J-510993 
3-tert-butyl-1H-pyrazole-4-carbaldehyde, AldrichCPR 
1H-Pyrazole-4-carboxaldehyde, 3-(1,1-dimethylethyl)- 
C8H12N2O 
ZINC04384454 
CID3159701 
5-tert-butyl-1H-pyrazole-4-carbaldehyde 
AC1MKMLD 
AC1Q1MEJ 
AMOT0308 
SCHEMBL3451735 
Literature
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