4-[3-[3-[(3-cyano-6-methyl-2-pyridinyl)carbamoyl]-4H-pyrazol-1-ium-1-yl]phenyl]-2-hydroxybenzoic acid

C24H18N5O4+ — CID 169320227

IUPAC4-[3-[3-[(3-cyano-6-methyl-2-pyridinyl)carbamoyl]-4H-pyrazol-1-ium-1-yl]phenyl]-2-hydroxybenzoic acid
SMILESCc1ccc(C#N)c(NC(=O)C2=N[N+](c3cccc(-c4ccc(C(=O)O)c(O)c4)c3)=CC2)n1
InChIInChI=1S/C24H17N5O4/c1-14-5-6-17(13-25)22(26-14)27-23(31)20-9-10-29(28-20)18-4-2-3-15(11-18)16-7-8-19(24(32)33)21(30)12-16/h2-8,10-12H,9H2,1H3,(H2-,26,27,30,31,32,33)/p+1
InChIKeyALWVFMRVHZLMQI-UHFFFAOYSA-O
MW440.44 g/mol
LogP3.45
Rot. Bonds5

About 4-[3-[3-[(3-cyano-6-methyl-2-pyridinyl)carbamoyl]-4H-pyrazol-1-ium-1-yl]phenyl]-2-hydroxybenzoic acid

4-[3-[3-[(3-cyano-6-methyl-2-pyridinyl)carbamoyl]-4H-pyrazol-1-ium-1-yl]phenyl]-2-hydroxybenzoic acid (PubChem CID 169320227) has the molecular formula C24H18N5O4+ and a molecular weight of 440.44 g/mol. Its IUPAC name is 4-[3-[3-[(3-cyano-6-methyl-2-pyridinyl)carbamoyl]-4H-pyrazol-1-ium-1-yl]phenyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[3-[3-[(3-cyano-6-methyl-2-pyridinyl)carbamoyl]-4H-pyrazol-1-ium-1-yl]phenyl]-2-hydroxybenzoic acid
PubChem CID169320227
Molecular FormulaC24H18N5O4+
Molecular Weight440.44 g/mol
Exact Mass440.14
IUPAC Name4-[3-[3-[(3-cyano-6-methyl-2-pyridinyl)carbamoyl]-4H-pyrazol-1-ium-1-yl]phenyl]-2-hydroxybenzoic acid
SMILESCc1ccc(C#N)c(NC(=O)C2=N[N+](c3cccc(-c4ccc(C(=O)O)c(O)c4)c3)=CC2)n1
InChIInChI=1S/C24H17N5O4/c1-14-5-6-17(13-25)22(26-14)27-23(31)20-9-10-29(28-20)18-4-2-3-15(11-18)16-7-8-19(24(32)33)21(30)12-16/h2-8,10-12H,9H2,1H3,(H2-,26,27,30,31,32,33)/p+1
InChIKeyALWVFMRVHZLMQI-UHFFFAOYSA-O
XLogP3.45
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[(3-cyano-6-methyl-2-pyridinyl)carbamoyl]-4H-pyrazol-1-ium-1-yl]phenyl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[3-[3-[(3-cyano-6-methyl-2-pyridinyl)carbamoyl]-4H-pyrazol-1-ium-1-yl]phenyl]-2-hydroxybenzoic acid (CID 169320227) is 4-[3-[3-[(3-cyano-6-methyl-2-pyridinyl)carbamoyl]-4H-pyrazol-1-ium-1-yl]phenyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[3-[3-[(3-cyano-6-methyl-2-pyridinyl)carbamoyl]-4H-pyrazol-1-ium-1-yl]phenyl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[3-[3-[(3-cyano-6-methyl-2-pyridinyl)carbamoyl]-4H-pyrazol-1-ium-1-yl]phenyl]-2-hydroxybenzoic acid is Cc1ccc(C#N)c(NC(=O)C2=N[N+](c3cccc(-c4ccc(C(=O)O)c(O)c4)c3)=CC2)n1.
What is the InChIKey of 4-[3-[3-[(3-cyano-6-methyl-2-pyridinyl)carbamoyl]-4H-pyrazol-1-ium-1-yl]phenyl]-2-hydroxybenzoic acid?
The InChIKey is ALWVFMRVHZLMQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H17N5O4/c1-14-5-6-17(13-25)22(26-14)27-23(31)20-9-10-29(28-20)18-4-2-3-15(11-18)16-7-8-19(24(32)33)21(30)12-16/h2-8,10-12H,9H2,1H3,(H2-,26,27,30,31,32,33)/p+1.
What are the key properties of 4-[3-[3-[(3-cyano-6-methyl-2-pyridinyl)carbamoyl]-4H-pyrazol-1-ium-1-yl]phenyl]-2-hydroxybenzoic acid?
4-[3-[3-[(3-cyano-6-methyl-2-pyridinyl)carbamoyl]-4H-pyrazol-1-ium-1-yl]phenyl]-2-hydroxybenzoic acid has a molecular weight of 440.44 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[(3-cyano-6-methyl-2-pyridinyl)carbamoyl]-4H-pyrazol-1-ium-1-yl]phenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 169320227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).