4-[[2-[5-(5-chloro-2-pyrazol-1-ylphenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid

C27H24ClN4O4+ — CID 144970071

IUPAC4-[[2-[5-(5-chloro-2-pyrazol-1-ylphenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3cccn3)c[n+]2O)cc1
InChIInChI=1S/C27H23ClN4O4/c28-20-7-11-24(31-13-1-12-29-31)22(15-20)19-6-10-25(32(36)16-19)23(14-17-2-3-17)26(33)30-21-8-4-18(5-9-21)27(34)35/h1,4-13,15-17,23H,2-3,14H2,(H2-,30,33,34,35,36)/p+1
InChIKeyBJVJEIKSCLQVAY-UHFFFAOYSA-O
MW503.97 g/mol
LogP4.94
Rot. Bonds8

About 4-[[2-[5-(5-chloro-2-pyrazol-1-ylphenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid

4-[[2-[5-(5-chloro-2-pyrazol-1-ylphenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid (PubChem CID 144970071) has the molecular formula C27H24ClN4O4+ and a molecular weight of 503.97 g/mol. Its IUPAC name is 4-[[2-[5-(5-chloro-2-pyrazol-1-ylphenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[5-(5-chloro-2-pyrazol-1-ylphenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
PubChem CID144970071
Molecular FormulaC27H24ClN4O4+
Molecular Weight503.97 g/mol
Exact Mass503.15
IUPAC Name4-[[2-[5-(5-chloro-2-pyrazol-1-ylphenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3cccn3)c[n+]2O)cc1
InChIInChI=1S/C27H23ClN4O4/c28-20-7-11-24(31-13-1-12-29-31)22(15-20)19-6-10-25(32(36)16-19)23(14-17-2-3-17)26(33)30-21-8-4-18(5-9-21)27(34)35/h1,4-13,15-17,23H,2-3,14H2,(H2-,30,33,34,35,36)/p+1
InChIKeyBJVJEIKSCLQVAY-UHFFFAOYSA-O
XLogP4.94
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.97
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[5-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
CID 144970070
4-[[2-[5-(3-chloro-6-cyano-2-fluorophenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid;ethane
CID 144970083
methyl N-[4-[2-[1-[5-(5-chloro-2-pyrazol-1-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate
CID 118859604
4-[[2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
CID 118548601
4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
CID 144970061
N-(4-acetyl-3-methylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide
CID 130210445
4-[1-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]benzoic acid
CID 167422767
4-[[(2R)-2-[5-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
CID 134261902
2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid
CID 161081509
4-[[2-[5-[2-(aminomethyl)-5-chlorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid
CID 118548595
methyl N-[4-[2-[1-[5-[5-chloro-2-(triazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate
CID 118695584
2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]-3H-benzimidazole-5-carboxylic acid
CID 118696762

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-(5-chloro-2-pyrazol-1-ylphenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[5-(5-chloro-2-pyrazol-1-ylphenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid (CID 144970071) is 4-[[2-[5-(5-chloro-2-pyrazol-1-ylphenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[5-(5-chloro-2-pyrazol-1-ylphenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[5-(5-chloro-2-pyrazol-1-ylphenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3cccn3)c[n+]2O)cc1.
What is the InChIKey of 4-[[2-[5-(5-chloro-2-pyrazol-1-ylphenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
The InChIKey is BJVJEIKSCLQVAY-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H23ClN4O4/c28-20-7-11-24(31-13-1-12-29-31)22(15-20)19-6-10-25(32(36)16-19)23(14-17-2-3-17)26(33)30-21-8-4-18(5-9-21)27(34)35/h1,4-13,15-17,23H,2-3,14H2,(H2-,30,33,34,35,36)/p+1.
What are the key properties of 4-[[2-[5-(5-chloro-2-pyrazol-1-ylphenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
4-[[2-[5-(5-chloro-2-pyrazol-1-ylphenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid has a molecular weight of 503.97 g/mol, XLogP of 4.94, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-(5-chloro-2-pyrazol-1-ylphenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 144970071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).