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116834-17-4 | 1H-Pyrazole-4-acetic acid, 1-phenyl-5-(1H-pyrrol-1-yl)-
CAS No: 116834-17-4 Catalog No: AG000DA5 MDL No:
Product Description
Catalog Number:
AG000DA5
Chemical Name:
1H-Pyrazole-4-acetic acid, 1-phenyl-5-(1H-pyrrol-1-yl)-
CAS Number:
116834-17-4
Molecular Formula:
C15H13N3O2
Molecular Weight:
267.2826
IUPAC Name:
2-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)acetic acid
InChI:
InChI=1S/C15H13N3O2/c19-14(20)10-12-11-16-18(13-6-2-1-3-7-13)15(12)17-8-4-5-9-17/h1-9,11H,10H2,(H,19,20)
InChI Key:
LPFNIPPCCXEEDT-UHFFFAOYSA-N
SMILES:
OC(=O)Cc1cnn(c1n1cccc1)c1ccccc1
Properties
Complexity:
338
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
267.101g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
267.288g/mol
Monoisotopic Mass:
267.101g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
60A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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