5-[(2-chlorobenzoyl)amino]-1-phenylpyrazole-3-carboxylic acid

C17H12ClN3O3 — CID 23630922

IUPAC5-[(2-chlorobenzoyl)amino]-1-phenylpyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2ccccc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C17H12ClN3O3/c18-13-9-5-4-8-12(13)16(22)19-15-10-14(17(23)24)20-21(15)11-6-2-1-3-7-11/h1-10H,(H,19,22)(H,23,24)
InChIKeyPGJKDDHHXZBENT-UHFFFAOYSA-N
MW341.75 g/mol
LogP3.48
Rot. Bonds4

About 5-[(2-chlorobenzoyl)amino]-1-phenylpyrazole-3-carboxylic acid

5-[(2-chlorobenzoyl)amino]-1-phenylpyrazole-3-carboxylic acid (PubChem CID 23630922) has the molecular formula C17H12ClN3O3 and a molecular weight of 341.75 g/mol. Its IUPAC name is 5-[(2-chlorobenzoyl)amino]-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-chlorobenzoyl)amino]-1-phenylpyrazole-3-carboxylic acid
PubChem CID23630922
Molecular FormulaC17H12ClN3O3
Molecular Weight341.75 g/mol
Exact Mass341.06
IUPAC Name5-[(2-chlorobenzoyl)amino]-1-phenylpyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2ccccc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C17H12ClN3O3/c18-13-9-5-4-8-12(13)16(22)19-15-10-14(17(23)24)20-21(15)11-6-2-1-3-7-11/h1-10H,(H,19,22)(H,23,24)
InChIKeyPGJKDDHHXZBENT-UHFFFAOYSA-N
XLogP3.48
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorobenzoyl)amino]-1-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[(2-chlorobenzoyl)amino]-1-phenylpyrazole-3-carboxylic acid (CID 23630922) is 5-[(2-chlorobenzoyl)amino]-1-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[(2-chlorobenzoyl)amino]-1-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[(2-chlorobenzoyl)amino]-1-phenylpyrazole-3-carboxylic acid is O=C(O)c1cc(NC(=O)c2ccccc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of 5-[(2-chlorobenzoyl)amino]-1-phenylpyrazole-3-carboxylic acid?
The InChIKey is PGJKDDHHXZBENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O3/c18-13-9-5-4-8-12(13)16(22)19-15-10-14(17(23)24)20-21(15)11-6-2-1-3-7-11/h1-10H,(H,19,22)(H,23,24).
What are the key properties of 5-[(2-chlorobenzoyl)amino]-1-phenylpyrazole-3-carboxylic acid?
5-[(2-chlorobenzoyl)amino]-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 341.75 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorobenzoyl)amino]-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 23630922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).