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1007542-01-9 | 1H-Pyrazole-4-carboxylic acid, 3,5-dimethyl-1-(1-methylethyl)-
CAS No: 1007542-01-9 Catalog No: AG0002TJ MDL No:MFCD06260701
Product Description
Catalog Number:
AG0002TJ
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 3,5-dimethyl-1-(1-methylethyl)-
CAS Number:
1007542-01-9
Molecular Formula:
C9H14N2O2
Molecular Weight:
182.2197
MDL Number:
MFCD06260701
IUPAC Name:
3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxylic acid
InChI:
InChI=1S/C9H14N2O2/c1-5(2)11-7(4)8(9(12)13)6(3)10-11/h5H,1-4H3,(H,12,13)
InChI Key:
YLPYLNUXWGDQAG-UHFFFAOYSA-N
SMILES:
OC(=O)c1c(C)nn(c1C)C(C)C
Properties
Complexity:
206
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:
2
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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