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288251-51-4 | 1H-Pyrazole-4-carboxylic acid, 1-(1,1-dimethylethyl)-5-methyl-
CAS No: 288251-51-4 Catalog No: AG002WO2 MDL No:MFCD11810587
Product Description
Catalog Number:
AG002WO2
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 1-(1,1-dimethylethyl)-5-methyl-
CAS Number:
288251-51-4
Molecular Formula:
C9H14N2O2
Molecular Weight:
182.2197
MDL Number:
MFCD11810587
IUPAC Name:
1-tert-butyl-5-methylpyrazole-4-carboxylic acid
InChI:
InChI=1S/C9H14N2O2/c1-6-7(8(12)13)5-10-11(6)9(2,3)4/h5H,1-4H3,(H,12,13)
InChI Key:
OTFVOPYELVXHGT-UHFFFAOYSA-N
SMILES:
OC(=O)c1cnn(c1C)C(C)(C)C
Properties
Complexity:
210
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:
1.1
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