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116834-27-6 | 1H-Pyrazole-4-acetic acid, α-methyl-1-phenyl-5-(1H-pyrrol-1-yl)-
CAS No: 116834-27-6 Catalog No: AG000DA3 MDL No:
Product Description
Catalog Number:
AG000DA3
Chemical Name:
1H-Pyrazole-4-acetic acid, α-methyl-1-phenyl-5-(1H-pyrrol-1-yl)-
CAS Number:
116834-27-6
Molecular Formula:
C16H15N3O2
Molecular Weight:
281.3092
IUPAC Name:
2-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)propanoic acid
InChI:
InChI=1S/C16H15N3O2/c1-12(16(20)21)14-11-17-19(13-7-3-2-4-8-13)15(14)18-9-5-6-10-18/h2-12H,1H3,(H,20,21)
InChI Key:
CYELEOGKEPKXLS-UHFFFAOYSA-N
SMILES:
OC(=O)C(c1cnn(c1n1cccc1)c1ccccc1)C
NSC Number:
627125
Properties
Complexity:
365
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
281.116g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
281.315g/mol
Monoisotopic Mass:
281.116g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
60A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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