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

C27H22ClN7O3 — CID 167422767

About 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

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 (PubChem CID 167422767) has the molecular formula C27H22ClN7O3 and a molecular weight of 527.97 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167422767
• Molecular Formula: C27H22ClN7O3
• Molecular Weight: 527.97 g/mol
• Exact Mass: 527.15
• IUPAC Name: 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
• SMILES: O=C(O)c1ccc(-c2cnn([C@H](CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)cc1
• InChI: InChI=1S/C27H22ClN7O3/c28-22-8-10-24(34-16-29-31-32-34)23(12-22)20-7-9-25(35(38)15-20)26(11-17-1-2-17)33-14-21(13-30-33)18-3-5-19(6-4-18)27(36)37/h3-10,12-17,26H,1-2,11H2,(H,36,37)/t26-/m1/s1
• InChIKey: BLDIBFYJIMAOLX-AREMUKBSSA-N
• XLogP: 4.57
• TPSA: 125.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.97
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(O)c1ccc(-c2cnn([C@H](CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)cc1.

What is the InChIKey of 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?

The InChIKey is BLDIBFYJIMAOLX-AREMUKBSSA-N. The full InChI is InChI=1S/C27H22ClN7O3/c28-22-8-10-24(34-16-29-31-32-34)23(12-22)20-7-9-25(35(38)15-20)26(11-17-1-2-17)33-14-21(13-30-33)18-3-5-19(6-4-18)27(36)37/h3-10,12-17,26H,1-2,11H2,(H,36,37)/t26-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 527.97 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167422767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).