4-[[5-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoic acid

C26H23ClN8O4 — CID 90454231

About 4-[[5-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoic acid

4-[[5-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoic acid (PubChem CID 90454231) has the molecular formula C26H23ClN8O4 and a molecular weight of 546.98 g/mol. Its IUPAC name is 4-[[5-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[5-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoic acid
• PubChem CID: 90454231
• Molecular Formula: C26H23ClN8O4
• Molecular Weight: 546.98 g/mol
• Exact Mass: 546.15
• IUPAC Name: 4-[[5-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoic acid
• SMILES: Cc1c2c(nn1C)CCN(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)C2C(=O)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C26H23ClN8O4/c1-15-23-20(30-33(15)2)11-12-34(24(23)25(37)29-19-7-3-16(4-8-19)26(38)39)22(36)10-5-17-13-18(27)6-9-21(17)35-14-28-31-32-35/h3-10,13-14,24H,11-12H2,1-2H3,(H,29,37)(H,38,39)/b10-5+
• InChIKey: QNTXUAPBIOTHHE-BJMVGYQFSA-N
• XLogP: 2.83
• TPSA: 148.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.98
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[5-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoic acid (CID 90454231) is 4-[[5-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[[5-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[5-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoic acid is Cc1c2c(nn1C)CCN(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)C2C(=O)Nc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[5-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoic acid?

The InChIKey is QNTXUAPBIOTHHE-BJMVGYQFSA-N. The full InChI is InChI=1S/C26H23ClN8O4/c1-15-23-20(30-33(15)2)11-12-34(24(23)25(37)29-19-7-3-16(4-8-19)26(38)39)22(36)10-5-17-13-18(27)6-9-21(17)35-14-28-31-32-35/h3-10,13-14,24H,11-12H2,1-2H3,(H,29,37)(H,38,39)/b10-5+.

What are the key properties of 4-[[5-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoic acid?

4-[[5-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoic acid has a molecular weight of 546.98 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 90454231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).