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

C29H31N5O3 — CID 126754378

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

1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1S,2S)-2-(2H-triazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (PubChem CID 126754378) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1S,2S)-2-(2H-triazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1S,2S)-2-(2H-triazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
• PubChem CID: 126754378
• Molecular Formula: C29H31N5O3
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.24
• IUPAC Name: 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1S,2S)-2-(2H-triazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
• SMILES: C[C@H](Oc1cccc(-c2cccc(-n3ncc(C(=O)O)c3[C@H]3C[C@@H]3c3cn[nH]n3)c2)c1)C1CCCCC1
• InChI: InChI=1S/C29H31N5O3/c1-18(19-7-3-2-4-8-19)37-23-12-6-10-21(14-23)20-9-5-11-22(13-20)34-28(26(16-31-34)29(35)36)25-15-24(25)27-17-30-33-32-27/h5-6,9-14,16-19,24-25H,2-4,7-8,15H2,1H3,(H,35,36)(H,30,32,33)/t18-,24-,25-/m0/s1
• InChIKey: OFXYWOVWBHKPHH-WDNCENIBSA-N
• XLogP: 5.97
• TPSA: 105.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1S,2S)-2-(2H-triazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (CID 126754378) is 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1S,2S)-2-(2H-triazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.

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

The canonical SMILES for 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1S,2S)-2-(2H-triazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is C[C@H](Oc1cccc(-c2cccc(-n3ncc(C(=O)O)c3[C@H]3C[C@@H]3c3cn[nH]n3)c2)c1)C1CCCCC1.

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

The InChIKey is OFXYWOVWBHKPHH-WDNCENIBSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-18(19-7-3-2-4-8-19)37-23-12-6-10-21(14-23)20-9-5-11-22(13-20)34-28(26(16-31-34)29(35)36)25-15-24(25)27-17-30-33-32-27/h5-6,9-14,16-19,24-25H,2-4,7-8,15H2,1H3,(H,35,36)(H,30,32,33)/t18-,24-,25-/m0/s1.

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

1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1S,2S)-2-(2H-triazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid has a molecular weight of 497.60 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1S,2S)-2-(2H-triazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 126754378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).