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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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).