2-[1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]acetic acid

C15H12ClN3O2 — CID 3087988

IUPAC2-[1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1cnn(-c2ccc(Cl)cc2)c1-n1cccc1
InChIInChI=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)
InChIKeyYZWFZNNUMUVXPL-UHFFFAOYSA-N
MW301.73 g/mol
LogP2.94
Rot. Bonds4

About 2-[1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]acetic acid

2-[1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]acetic acid (PubChem CID 3087988) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]acetic acid
PubChem CID3087988
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name2-[1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1cnn(-c2ccc(Cl)cc2)c1-n1cccc1
InChIInChI=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)
InChIKeyYZWFZNNUMUVXPL-UHFFFAOYSA-N
XLogP2.94
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1H-Pyrazole-4-acetic acid, alpha-methyl-1-phenyl-5-(1H-pyrrol-1-yl)-
CID 362811
1H-Pyrazole-4-carboxylic acid, 1-(4-chlorophenyl)-5-(1H-pyrrol-1-yl)-
CID 3087985
1H-Pyrazole-4-acetic acid, 1-phenyl-5-(1H-pyrrol-1-yl)-
CID 3087987
1H-Pyrazole-4-acetic acid, 1-(4-chlorophenyl)-alpha-methyl-5-(1H-pyrrol-1-yl)-
CID 3087991
1-{[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxylic acid
CID 3243867
1-(2-chloro-5-fluorophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid
CID 51043713
1-(3-Chlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole
CID 22087311
[5-(5-chloro-1H-indol-1-yl)-1,3-dimethyl-1H-pyrazol-4-yl]acetic acid
CID 66858749
2-(3-Chloro-1-pyridin-2-ylpyrazol-4-yl)acetic acid
CID 141394109
2-(1-Pyridin-2-ylpyrazol-4-yl)acetic acid
CID 141394112
Ethyl 2-[1-(6-chloro-2-pyridinyl)pyrazol-4-yl]acetate
CID 141394113
2-[1-(6-Chloro-2-pyridinyl)pyrazol-4-yl]acetic acid
CID 141394114

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]acetic acid (CID 3087988) is 2-[1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]acetic acid is O=C(O)Cc1cnn(-c2ccc(Cl)cc2)c1-n1cccc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]acetic acid?
The InChIKey is YZWFZNNUMUVXPL-UHFFFAOYSA-N. The full InChI is 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).
What are the key properties of 2-[1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]acetic acid?
2-[1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]acetic acid has a molecular weight of 301.73 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 3087988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).