2-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]benzoic acid

C17H14ClN3O2 — CID 2727740

IUPAC2-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]benzoic acid
SMILESCc1cc(Nc2ccccc2C(=O)O)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C17H14ClN3O2/c1-11-9-16(19-15-8-3-2-7-14(15)17(22)23)21(20-11)13-6-4-5-12(18)10-13/h2-10,19H,1H3,(H,22,23)
InChIKeyYUKYIGWFVCEKLX-UHFFFAOYSA-N
MW327.77 g/mol
LogP4.28
Rot. Bonds4

About 2-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]benzoic acid

2-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]benzoic acid (PubChem CID 2727740) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is 2-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]benzoic acid
PubChem CID2727740
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name2-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]benzoic acid
SMILESCc1cc(Nc2ccccc2C(=O)O)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C17H14ClN3O2/c1-11-9-16(19-15-8-3-2-7-14(15)17(22)23)21(20-11)13-6-4-5-12(18)10-13/h2-10,19H,1H3,(H,22,23)
InChIKeyYUKYIGWFVCEKLX-UHFFFAOYSA-N
XLogP4.28
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-Dimethyl-5-pyrazolyl)anthranilic acid
CID 615796
4-(5-Anilino-3-methylpyrazol-1-yl)benzoic acid
CID 2381081
2-{[3-methyl-1-(4-nitrophenyl)-1H-pyrazol-5-yl]amino}benzoic acid
CID 2727742
2-(5-amino-3-methyl-1H-pyrazol-1-yl)benzoic acid
CID 700538
Methyl 2-[[2-[1-(3-chloro-2-methylphenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetyl]amino]benzoate
CID 16026253
2-(5-Anilino-3-methylpyrazol-1-yl)benzoic acid
CID 2381421
2-[(3-methyl-1-phenyl-1H-pyrazol-5-yl)amino]benzoic acid
CID 2727736
2-[2,6-Dichloro-4-(3,5-dimethylpyrazol-1-yl)anilino]benzoic acid
CID 152798747
1-(4-Chlorophenyl)-3-cyclopropyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 170916799
2-[[2-(2,6-Dichlorophenyl)-5-methylpyrazol-3-yl]amino]benzoic acid
CID 2727741
Methyl 2-[[2-(2,5-dimethylphenyl)-4,5-dimethylpyrazol-3-yl]amino]benzoate
CID 163663116
2-[[3-(1,1,2,2,3,3,3-Heptafluoropropyl)-1-phenylpyrazol-5-yl]amino]benzoic acid
CID 101342302

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]benzoic acid (CID 2727740) is 2-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]benzoic acid is Cc1cc(Nc2ccccc2C(=O)O)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]benzoic acid?
The InChIKey is YUKYIGWFVCEKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c1-11-9-16(19-15-8-3-2-7-14(15)17(22)23)21(20-11)13-6-4-5-12(18)10-13/h2-10,19H,1H3,(H,22,23).
What are the key properties of 2-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]benzoic acid?
2-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]benzoic acid has a molecular weight of 327.77 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]benzoic acid is sourced from PubChem (CID 2727740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).