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1017782-45-4 | 1H-Pyrazole-4-carboxylic acid, 3-(1,1-dimethylethyl)-, methyl ester
CAS No: 1017782-45-4 Catalog No: AG0005JM MDL No:MFCD00829900
Product Description
Catalog Number:
AG0005JM
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 3-(1,1-dimethylethyl)-, methyl ester
CAS Number:
1017782-45-4
Molecular Formula:
C9H14N2O2
Molecular Weight:
182.2197
MDL Number:
MFCD00829900
IUPAC Name:
methyl 5-tert-butyl-1H-pyrazole-4-carboxylate
InChI:
InChI=1S/C9H14N2O2/c1-9(2,3)7-6(5-10-11-7)8(12)13-4/h5H,1-4H3,(H,10,11)
InChI Key:
RBCJMGWABQNGAM-UHFFFAOYSA-N
SMILES:
COC(=O)c1c[nH]nc1C(C)(C)C
Properties
Complexity:
198
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
182.106g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
182.223g/mol
Monoisotopic Mass:
182.106g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
55A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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