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116834-18-5 | 1H-Pyrazole-4-acetic acid, 1-(4-chlorophenyl)-5-(1H-pyrrol-1-yl)-
CAS No: 116834-18-5 Catalog No: AG000DA4 MDL No:
Product Description
Catalog Number:
AG000DA4
Chemical Name:
1H-Pyrazole-4-acetic acid, 1-(4-chlorophenyl)-5-(1H-pyrrol-1-yl)-
CAS Number:
116834-18-5
Molecular Formula:
C15H12ClN3O2
Molecular Weight:
301.7277
IUPAC Name:
2-[1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]acetic acid
InChI:
InChI=1S/C15H12ClN3O2/c16-12-3-5-13(6-4-12)19-15(18-7-1-2-8-18)11(10-17-19)9-14(20)21/h1-8,10H,9H2,(H,20,21)
InChI Key:
YZWFZNNUMUVXPL-UHFFFAOYSA-N
SMILES:
OC(=O)Cc1cnn(c1n1cccc1)c1ccc(cc1)Cl
Properties
Complexity:
368
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
301.062g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
301.73g/mol
Monoisotopic Mass:
301.062g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
60A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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