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150559-94-7 | 1H-Pyrazole-4-carboxylic acid, 1-(phenylmethyl)-, ethyl ester
CAS No: 150559-94-7 Catalog No: AG001MQE MDL No:MFCD08558121
Product Description
Catalog Number:
AG001MQE
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 1-(phenylmethyl)-, ethyl ester
CAS Number:
150559-94-7
Molecular Formula:
C13H14N2O2
Molecular Weight:
230.2625
MDL Number:
MFCD08558121
IUPAC Name:
ethyl 1-benzylpyrazole-4-carboxylate
InChI:
InChI=1S/C13H14N2O2/c1-2-17-13(16)12-8-14-15(10-12)9-11-6-4-3-5-7-11/h3-8,10H,2,9H2,1H3
InChI Key:
CUTDJCLKKQWXGM-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cnn(c1)Cc1ccccc1
Properties
Complexity:
252
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
230.106g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
230.267g/mol
Monoisotopic Mass:
230.106g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
44.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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