5-[(1R,2R)-2-(1-benzyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]pyrazole-4-carboxylic acid

C36H37N5O3 — CID 126754364

About 5-[(1R,2R)-2-(1-benzyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]pyrazole-4-carboxylic acid

5-[(1R,2R)-2-(1-benzyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]pyrazole-4-carboxylic acid (PubChem CID 126754364) has the molecular formula C36H37N5O3 and a molecular weight of 587.72 g/mol. Its IUPAC name is 5-[(1R,2R)-2-(1-benzyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(1R,2R)-2-(1-benzyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]pyrazole-4-carboxylic acid
• PubChem CID: 126754364
• Molecular Formula: C36H37N5O3
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.29
• IUPAC Name: 5-[(1R,2R)-2-(1-benzyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]pyrazole-4-carboxylic acid
• SMILES: C[C@H](Oc1cccc(-c2cccc(-n3ncc(C(=O)O)c3[C@@H]3C[C@H]3c3cn(Cc4ccccc4)nn3)c2)c1)C1CCCCC1
• InChI: InChI=1S/C36H37N5O3/c1-24(26-12-6-3-7-13-26)44-30-17-9-15-28(19-30)27-14-8-16-29(18-27)41-35(33(21-37-41)36(42)43)32-20-31(32)34-23-40(39-38-34)22-25-10-4-2-5-11-25/h2,4-5,8-11,14-19,21,23-24,26,31-32H,3,6-7,12-13,20,22H2,1H3,(H,42,43)/t24-,31+,32+/m0/s1
• InChIKey: RQMNAYRLWQMEIX-CLTPBEKXSA-N
• XLogP: 7.50
• TPSA: 95.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R)-2-(1-benzyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]pyrazole-4-carboxylic acid?

The IUPAC name of 5-[(1R,2R)-2-(1-benzyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]pyrazole-4-carboxylic acid (CID 126754364) is 5-[(1R,2R)-2-(1-benzyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 5-[(1R,2R)-2-(1-benzyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 5-[(1R,2R)-2-(1-benzyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]pyrazole-4-carboxylic acid is C[C@H](Oc1cccc(-c2cccc(-n3ncc(C(=O)O)c3[C@@H]3C[C@H]3c3cn(Cc4ccccc4)nn3)c2)c1)C1CCCCC1.

What is the InChIKey of 5-[(1R,2R)-2-(1-benzyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]pyrazole-4-carboxylic acid?

The InChIKey is RQMNAYRLWQMEIX-CLTPBEKXSA-N. The full InChI is InChI=1S/C36H37N5O3/c1-24(26-12-6-3-7-13-26)44-30-17-9-15-28(19-30)27-14-8-16-29(18-27)41-35(33(21-37-41)36(42)43)32-20-31(32)34-23-40(39-38-34)22-25-10-4-2-5-11-25/h2,4-5,8-11,14-19,21,23-24,26,31-32H,3,6-7,12-13,20,22H2,1H3,(H,42,43)/t24-,31+,32+/m0/s1.

What are the key properties of 5-[(1R,2R)-2-(1-benzyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]pyrazole-4-carboxylic acid?

5-[(1R,2R)-2-(1-benzyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]pyrazole-4-carboxylic acid has a molecular weight of 587.72 g/mol, XLogP of 7.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R,2R)-2-(1-benzyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 126754364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).