4-[1-[(1R,2S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-hydroxy-2-phenylethyl]pyrazol-4-yl]benzoic acid

C30H22ClN7O3 — CID 170421159

About 4-[1-[(1R,2S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-hydroxy-2-phenylethyl]pyrazol-4-yl]benzoic acid

4-[1-[(1R,2S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-hydroxy-2-phenylethyl]pyrazol-4-yl]benzoic acid (PubChem CID 170421159) has the molecular formula C30H22ClN7O3 and a molecular weight of 564.01 g/mol. Its IUPAC name is 4-[1-[(1R,2S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-hydroxy-2-phenylethyl]pyrazol-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[(1R,2S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-hydroxy-2-phenylethyl]pyrazol-4-yl]benzoic acid
• PubChem CID: 170421159
• Molecular Formula: C30H22ClN7O3
• Molecular Weight: 564.01 g/mol
• Exact Mass: 563.15
• IUPAC Name: 4-[1-[(1R,2S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-hydroxy-2-phenylethyl]pyrazol-4-yl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2cnn([C@H](c3ccc(-c4cc(Cl)ccc4-n4cnnn4)cn3)[C@@H](O)c3ccccc3)c2)cc1
• InChI: InChI=1S/C30H22ClN7O3/c31-24-11-13-27(38-18-33-35-36-38)25(14-24)22-10-12-26(32-15-22)28(29(39)20-4-2-1-3-5-20)37-17-23(16-34-37)19-6-8-21(9-7-19)30(40)41/h1-18,28-29,39H,(H,40,41)/t28-,29+/m1/s1
• InChIKey: OGBFQPHBZGLROP-WDYNHAJCSA-N
• XLogP: 5.26
• TPSA: 131.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.01
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1R,2S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-hydroxy-2-phenylethyl]pyrazol-4-yl]benzoic acid?

The IUPAC name of 4-[1-[(1R,2S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-hydroxy-2-phenylethyl]pyrazol-4-yl]benzoic acid (CID 170421159) is 4-[1-[(1R,2S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-hydroxy-2-phenylethyl]pyrazol-4-yl]benzoic acid.

What is the SMILES notation for 4-[1-[(1R,2S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-hydroxy-2-phenylethyl]pyrazol-4-yl]benzoic acid?

The canonical SMILES for 4-[1-[(1R,2S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-hydroxy-2-phenylethyl]pyrazol-4-yl]benzoic acid is O=C(O)c1ccc(-c2cnn([C@H](c3ccc(-c4cc(Cl)ccc4-n4cnnn4)cn3)[C@@H](O)c3ccccc3)c2)cc1.

What is the InChIKey of 4-[1-[(1R,2S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-hydroxy-2-phenylethyl]pyrazol-4-yl]benzoic acid?

The InChIKey is OGBFQPHBZGLROP-WDYNHAJCSA-N. The full InChI is InChI=1S/C30H22ClN7O3/c31-24-11-13-27(38-18-33-35-36-38)25(14-24)22-10-12-26(32-15-22)28(29(39)20-4-2-1-3-5-20)37-17-23(16-34-37)19-6-8-21(9-7-19)30(40)41/h1-18,28-29,39H,(H,40,41)/t28-,29+/m1/s1.

What are the key properties of 4-[1-[(1R,2S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-hydroxy-2-phenylethyl]pyrazol-4-yl]benzoic acid?

4-[1-[(1R,2S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-hydroxy-2-phenylethyl]pyrazol-4-yl]benzoic acid has a molecular weight of 564.01 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(1R,2S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-hydroxy-2-phenylethyl]pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 170421159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).