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1150164-02-5 | 1H-Pyrazole-4-carboxylic acid, 3-(4-methylphenyl)-, methyl ester
CAS No: 1150164-02-5 Catalog No: AG000FNZ MDL No:MFCD08443875
Product Description
Catalog Number:
AG000FNZ
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 3-(4-methylphenyl)-, methyl ester
CAS Number:
1150164-02-5
Molecular Formula:
C12H12N2O2
Molecular Weight:
216.2359
MDL Number:
MFCD08443875
IUPAC Name:
methyl 5-(4-methylphenyl)-1H-pyrazole-4-carboxylate
InChI:
InChI=1S/C12H12N2O2/c1-8-3-5-9(6-4-8)11-10(7-13-14-11)12(15)16-2/h3-7H,1-2H3,(H,13,14)
InChI Key:
QFJFTEZGHXIRDU-UHFFFAOYSA-N
SMILES:
COC(=O)c1c[nH]nc1c1ccc(cc1)C
Properties
Complexity:
249
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
216.09g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
216.24g/mol
Monoisotopic Mass:
216.09g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
55A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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