4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid;hydrochloride

C25H18ClN3O4 — CID 2951335

IUPAC4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1
InChIInChI=1S/C25H17N3O4.ClH/c29-24(26-18-12-10-16(11-13-18)25(30)31)20-15-28(19-7-2-1-3-8-19)27-23(20)22-14-17-6-4-5-9-21(17)32-22;/h1-15H,(H,26,29)(H,30,31);1H
InChIKeyZCKJYEWUNHEXOM-UHFFFAOYSA-N
MW459.89 g/mol
LogP5.66
Rot. Bonds5

About 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid;hydrochloride

4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid;hydrochloride (PubChem CID 2951335) has the molecular formula C25H18ClN3O4 and a molecular weight of 459.89 g/mol. Its IUPAC name is 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid;hydrochloride
PubChem CID2951335
Molecular FormulaC25H18ClN3O4
Molecular Weight459.89 g/mol
Exact Mass459.10
IUPAC Name4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1
InChIInChI=1S/C25H17N3O4.ClH/c29-24(26-18-12-10-16(11-13-18)25(30)31)20-15-28(19-7-2-1-3-8-19)27-23(20)22-14-17-6-4-5-9-21(17)32-22;/h1-15H,(H,26,29)(H,30,31);1H
InChIKeyZCKJYEWUNHEXOM-UHFFFAOYSA-N
XLogP5.66
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.89
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetylphenyl)-3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carboxamide
CID 2140158
N-(4-acetylphenyl)-3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxamide
CID 2398116
4-[[3-(3-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 1287582
4-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 2360683
N-(4-acetylphenyl)-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide
CID 31130909
N-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide
CID 31131413
4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]benzoic acid
CID 58156638
N-(4-carbamoyl-3-methylphenyl)-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide
CID 56518331
N-(4-tert-butylphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 7914296
4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzoate
CID 2360662
N-(4-methoxyphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 1217619
N-(4-acetylphenyl)-3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxamide
CID 1068310

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid;hydrochloride?
The IUPAC name of 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid;hydrochloride (CID 2951335) is 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1.
What is the InChIKey of 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid;hydrochloride?
The InChIKey is ZCKJYEWUNHEXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O4.ClH/c29-24(26-18-12-10-16(11-13-18)25(30)31)20-15-28(19-7-2-1-3-8-19)27-23(20)22-14-17-6-4-5-9-21(17)32-22;/h1-15H,(H,26,29)(H,30,31);1H.
What are the key properties of 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid;hydrochloride?
4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid;hydrochloride has a molecular weight of 459.89 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid;hydrochloride is sourced from PubChem (CID 2951335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).