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179057-10-4 | Benzoic acid, 4-(1H-pyrazol-3-yl)-, methyl ester
CAS No: 179057-10-4 Catalog No: AG0026QQ MDL No:MFCD11226146
Product Description
Catalog Number:
AG0026QQ
Chemical Name:
Benzoic acid, 4-(1H-pyrazol-3-yl)-, methyl ester
CAS Number:
179057-10-4
Molecular Formula:
C11H10N2O2
Molecular Weight:
202.2093
MDL Number:
MFCD11226146
IUPAC Name:
methyl 4-(1H-pyrazol-5-yl)benzoate
InChI:
InChI=1S/C11H10N2O2/c1-15-11(14)9-4-2-8(3-5-9)10-6-7-12-13-10/h2-7H,1H3,(H,12,13)
InChI Key:
RFPPGYBZCWHENL-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1)c1cc[nH]n1
Properties
Complexity:
225
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
202.074g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
202.213g/mol
Monoisotopic Mass:
202.074g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
55A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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