4-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[(1R,2R)-2-(pyrrolidine-1-carbonyl)cyclopropyl]ethyl]pyrazol-4-yl]benzoic acid

C32H30ClN8O3+ — CID 167422707

About 4-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[(1R,2R)-2-(pyrrolidine-1-carbonyl)cyclopropyl]ethyl]pyrazol-4-yl]benzoic acid

4-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[(1R,2R)-2-(pyrrolidine-1-carbonyl)cyclopropyl]ethyl]pyrazol-4-yl]benzoic acid (PubChem CID 167422707) has the molecular formula C32H30ClN8O3+ and a molecular weight of 610.10 g/mol. Its IUPAC name is 4-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[(1R,2R)-2-(pyrrolidine-1-carbonyl)cyclopropyl]ethyl]pyrazol-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[(1R,2R)-2-(pyrrolidine-1-carbonyl)cyclopropyl]ethyl]pyrazol-4-yl]benzoic acid
• PubChem CID: 167422707
• Molecular Formula: C32H30ClN8O3+
• Molecular Weight: 610.10 g/mol
• Exact Mass: 609.21
• IUPAC Name: 4-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[(1R,2R)-2-(pyrrolidine-1-carbonyl)cyclopropyl]ethyl]pyrazol-4-yl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2cnn(C(C[C@H]3C[C@H]3C(=O)N3CCCC3)c3ccc(-c4cc(Cl)ccc4-[n+]4cnn[nH]4)cn3)c2)cc1
• InChI: InChI=1S/C32H29ClN8O3/c33-25-8-10-29(41-19-35-37-38-41)26(15-25)22-7-9-28(34-16-22)30(14-23-13-27(23)31(42)39-11-1-2-12-39)40-18-24(17-36-40)20-3-5-21(6-4-20)32(43)44/h3-10,15-19,23,27,30H,1-2,11-14H2,(H,43,44)/p+1/t23-,27-,30?/m1/s1
• InChIKey: ZHNLTHKOTOFETL-YDNXDVOVSA-O
• XLogP: 4.60
• TPSA: 133.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.10
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[(1R,2R)-2-(pyrrolidine-1-carbonyl)cyclopropyl]ethyl]pyrazol-4-yl]benzoic acid?

The IUPAC name of 4-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[(1R,2R)-2-(pyrrolidine-1-carbonyl)cyclopropyl]ethyl]pyrazol-4-yl]benzoic acid (CID 167422707) is 4-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[(1R,2R)-2-(pyrrolidine-1-carbonyl)cyclopropyl]ethyl]pyrazol-4-yl]benzoic acid.

What is the SMILES notation for 4-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[(1R,2R)-2-(pyrrolidine-1-carbonyl)cyclopropyl]ethyl]pyrazol-4-yl]benzoic acid?

The canonical SMILES for 4-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[(1R,2R)-2-(pyrrolidine-1-carbonyl)cyclopropyl]ethyl]pyrazol-4-yl]benzoic acid is O=C(O)c1ccc(-c2cnn(C(C[C@H]3C[C@H]3C(=O)N3CCCC3)c3ccc(-c4cc(Cl)ccc4-[n+]4cnn[nH]4)cn3)c2)cc1.

What is the InChIKey of 4-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[(1R,2R)-2-(pyrrolidine-1-carbonyl)cyclopropyl]ethyl]pyrazol-4-yl]benzoic acid?

The InChIKey is ZHNLTHKOTOFETL-YDNXDVOVSA-O. The full InChI is InChI=1S/C32H29ClN8O3/c33-25-8-10-29(41-19-35-37-38-41)26(15-25)22-7-9-28(34-16-22)30(14-23-13-27(23)31(42)39-11-1-2-12-39)40-18-24(17-36-40)20-3-5-21(6-4-20)32(43)44/h3-10,15-19,23,27,30H,1-2,11-14H2,(H,43,44)/p+1/t23-,27-,30?/m1/s1.

What are the key properties of 4-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[(1R,2R)-2-(pyrrolidine-1-carbonyl)cyclopropyl]ethyl]pyrazol-4-yl]benzoic acid?

4-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[(1R,2R)-2-(pyrrolidine-1-carbonyl)cyclopropyl]ethyl]pyrazol-4-yl]benzoic acid has a molecular weight of 610.10 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[(1R,2R)-2-(pyrrolidine-1-carbonyl)cyclopropyl]ethyl]pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 167422707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).