1-[3-[3-(cyclohexylmethoxy)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

C29H31N5O3 — CID 126754708

About 1-[3-[3-(cyclohexylmethoxy)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

1-[3-[3-(cyclohexylmethoxy)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (PubChem CID 126754708) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is 1-[3-[3-(cyclohexylmethoxy)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[3-(cyclohexylmethoxy)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
• PubChem CID: 126754708
• Molecular Formula: C29H31N5O3
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.24
• IUPAC Name: 1-[3-[3-(cyclohexylmethoxy)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
• SMILES: Cn1cc([C@@H]2C[C@H]2c2c(C(=O)O)cnn2-c2cccc(-c3cccc(OCC4CCCCC4)c3)c2)nn1
• InChI: InChI=1S/C29H31N5O3/c1-33-17-27(31-32-33)24-15-25(24)28-26(29(35)36)16-30-34(28)22-11-5-9-20(13-22)21-10-6-12-23(14-21)37-18-19-7-3-2-4-8-19/h5-6,9-14,16-17,19,24-25H,2-4,7-8,15,18H2,1H3,(H,35,36)/t24-,25-/m1/s1
• InChIKey: NZAOXJYUPUCDDU-JWQCQUIFSA-N
• XLogP: 5.60
• TPSA: 95.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-[3-(cyclohexylmethoxy)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (CID 126754708) is 1-[3-[3-(cyclohexylmethoxy)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.

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

The canonical SMILES for 1-[3-[3-(cyclohexylmethoxy)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is Cn1cc([C@@H]2C[C@H]2c2c(C(=O)O)cnn2-c2cccc(-c3cccc(OCC4CCCCC4)c3)c2)nn1.

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

The InChIKey is NZAOXJYUPUCDDU-JWQCQUIFSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-33-17-27(31-32-33)24-15-25(24)28-26(29(35)36)16-30-34(28)22-11-5-9-20(13-22)21-10-6-12-23(14-21)37-18-19-7-3-2-4-8-19/h5-6,9-14,16-17,19,24-25H,2-4,7-8,15,18H2,1H3,(H,35,36)/t24-,25-/m1/s1.

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

1-[3-[3-(cyclohexylmethoxy)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid has a molecular weight of 497.60 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(cyclohexylmethoxy)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 126754708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).