2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[4-(2H-tetrazol-5-yl)phenyl]methylideneamino]carbamoyl]benzoic acid

C22H19N7O3 — CID 90154517

IUPAC2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[4-(2H-tetrazol-5-yl)phenyl]methylideneamino]carbamoyl]benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N/N=C/c2ccc(-c3nn[nH]n3)cc2)ccc1C(=O)O
InChIInChI=1S/C22H19N7O3/c1-13-3-4-14(2)29(13)19-11-17(9-10-18(19)22(31)32)21(30)26-23-12-15-5-7-16(8-6-15)20-24-27-28-25-20/h3-12H,1-2H3,(H,26,30)(H,31,32)(H,24,25,27,28)/b23-12+
InChIKeyQKKDRXRBYRREIN-FSJBWODESA-N
MW429.44 g/mol
LogP2.74
Rot. Bonds6

About 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[4-(2H-tetrazol-5-yl)phenyl]methylideneamino]carbamoyl]benzoic acid

2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[4-(2H-tetrazol-5-yl)phenyl]methylideneamino]carbamoyl]benzoic acid (PubChem CID 90154517) has the molecular formula C22H19N7O3 and a molecular weight of 429.44 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[4-(2H-tetrazol-5-yl)phenyl]methylideneamino]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[4-(2H-tetrazol-5-yl)phenyl]methylideneamino]carbamoyl]benzoic acid
PubChem CID90154517
Molecular FormulaC22H19N7O3
Molecular Weight429.44 g/mol
Exact Mass429.15
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[4-(2H-tetrazol-5-yl)phenyl]methylideneamino]carbamoyl]benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N/N=C/c2ccc(-c3nn[nH]n3)cc2)ccc1C(=O)O
InChIInChI=1S/C22H19N7O3/c1-13-3-4-14(2)29(13)19-11-17(9-10-18(19)22(31)32)21(30)26-23-12-15-5-7-16(8-6-15)20-24-27-28-25-20/h3-12H,1-2H3,(H,26,30)(H,31,32)(H,24,25,27,28)/b23-12+
InChIKeyQKKDRXRBYRREIN-FSJBWODESA-N
XLogP2.74
TPSA138.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[4-(2H-tetrazol-5-yl)phenyl]methylideneamino]carbamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[4-(2H-tetrazol-5-yl)phenyl]methylideneamino]carbamoyl]benzoic acid?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[4-(2H-tetrazol-5-yl)phenyl]methylideneamino]carbamoyl]benzoic acid (CID 90154517) is 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[4-(2H-tetrazol-5-yl)phenyl]methylideneamino]carbamoyl]benzoic acid.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[4-(2H-tetrazol-5-yl)phenyl]methylideneamino]carbamoyl]benzoic acid?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[4-(2H-tetrazol-5-yl)phenyl]methylideneamino]carbamoyl]benzoic acid is Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2ccc(-c3nn[nH]n3)cc2)ccc1C(=O)O.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[4-(2H-tetrazol-5-yl)phenyl]methylideneamino]carbamoyl]benzoic acid?
The InChIKey is QKKDRXRBYRREIN-FSJBWODESA-N. The full InChI is InChI=1S/C22H19N7O3/c1-13-3-4-14(2)29(13)19-11-17(9-10-18(19)22(31)32)21(30)26-23-12-15-5-7-16(8-6-15)20-24-27-28-25-20/h3-12H,1-2H3,(H,26,30)(H,31,32)(H,24,25,27,28)/b23-12+.
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[4-(2H-tetrazol-5-yl)phenyl]methylideneamino]carbamoyl]benzoic acid?
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[4-(2H-tetrazol-5-yl)phenyl]methylideneamino]carbamoyl]benzoic acid has a molecular weight of 429.44 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[4-(2H-tetrazol-5-yl)phenyl]methylideneamino]carbamoyl]benzoic acid is sourced from PubChem (CID 90154517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).