3-(N-benzoyl-2-chloroanilino)-1H-pyrazole-5-carboxylic acid

C17H12ClN3O3 — CID 68797576

IUPAC3-(N-benzoyl-2-chloroanilino)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(N(C(=O)c2ccccc2)c2ccccc2Cl)n[nH]1
InChIInChI=1S/C17H12ClN3O3/c18-12-8-4-5-9-14(12)21(15-10-13(17(23)24)19-20-15)16(22)11-6-2-1-3-7-11/h1-10H,(H,19,20)(H,23,24)
InChIKeyPPTFYUHEVSMPTG-UHFFFAOYSA-N
MW341.75 g/mol
LogP3.74
Rot. Bonds4

About 3-(N-benzoyl-2-chloroanilino)-1H-pyrazole-5-carboxylic acid

3-(N-benzoyl-2-chloroanilino)-1H-pyrazole-5-carboxylic acid (PubChem CID 68797576) has the molecular formula C17H12ClN3O3 and a molecular weight of 341.75 g/mol. Its IUPAC name is 3-(N-benzoyl-2-chloroanilino)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(N-benzoyl-2-chloroanilino)-1H-pyrazole-5-carboxylic acid
PubChem CID68797576
Molecular FormulaC17H12ClN3O3
Molecular Weight341.75 g/mol
Exact Mass341.06
IUPAC Name3-(N-benzoyl-2-chloroanilino)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(N(C(=O)c2ccccc2)c2ccccc2Cl)n[nH]1
InChIInChI=1S/C17H12ClN3O3/c18-12-8-4-5-9-14(12)21(15-10-13(17(23)24)19-20-15)16(22)11-6-2-1-3-7-11/h1-10H,(H,19,20)(H,23,24)
InChIKeyPPTFYUHEVSMPTG-UHFFFAOYSA-N
XLogP3.74
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzoyl-N-(2-chlorophenyl)benzamide
CID 10592933
3-(2,3-dichlorophenyl)-1H-pyrazole-5-carboxylic acid
CID 83395870
N-(2,6-dichlorophenyl)-N-phenylbenzamide
CID 14251439
N-benzoyl-N-(2-bromophenyl)benzamide
CID 10595916
3-(2-chloro-N-methylanilino)benzoic acid
CID 117029299
N-(2-chlorophenyl)-N-(cyanomethyl)benzamide
CID 10588153
3-[iodo(methoxy)amino]-1H-pyrazole-5-carboxylic acid
CID 166803607
2-[2-[2-(2-chloro-N-methylanilino)ethyl]-1H-imidazol-5-yl]pyridine-4-carboxylic acid
CID 90457147
carbonic acid;N,N,2-trichloroaniline
CID 175495912
3-[2-[carbamoyl(methyl)amino]phenyl]-1H-pyrazole-5-carboxylic acid
CID 117404430
3-(pyridine-2-carbonylamino)-1H-pyrazole-5-carboxylic acid
CID 64527840
N-benzoyl-N-(3-chloro-2-pyridinyl)benzamide
CID 165355882

Frequently Asked Questions

What is the IUPAC name of 3-(N-benzoyl-2-chloroanilino)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(N-benzoyl-2-chloroanilino)-1H-pyrazole-5-carboxylic acid (CID 68797576) is 3-(N-benzoyl-2-chloroanilino)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(N-benzoyl-2-chloroanilino)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(N-benzoyl-2-chloroanilino)-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(N(C(=O)c2ccccc2)c2ccccc2Cl)n[nH]1.
What is the InChIKey of 3-(N-benzoyl-2-chloroanilino)-1H-pyrazole-5-carboxylic acid?
The InChIKey is PPTFYUHEVSMPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O3/c18-12-8-4-5-9-14(12)21(15-10-13(17(23)24)19-20-15)16(22)11-6-2-1-3-7-11/h1-10H,(H,19,20)(H,23,24).
What are the key properties of 3-(N-benzoyl-2-chloroanilino)-1H-pyrazole-5-carboxylic acid?
3-(N-benzoyl-2-chloroanilino)-1H-pyrazole-5-carboxylic acid has a molecular weight of 341.75 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-benzoyl-2-chloroanilino)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 68797576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).