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

C31H35N5O3 — CID 126754201

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

1-[3-[3-[(1R)-1-cycloheptylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (PubChem CID 126754201) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is 1-[3-[3-[(1R)-1-cycloheptylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[3-[(1R)-1-cycloheptylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
• PubChem CID: 126754201
• Molecular Formula: C31H35N5O3
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.27
• IUPAC Name: 1-[3-[3-[(1R)-1-cycloheptylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
• SMILES: C[C@@H](Oc1cccc(-c2cccc(-n3ncc(C(=O)O)c3[C@@H]3C[C@H]3c3cn(C)nn3)c2)c1)C1CCCCCC1
• InChI: InChI=1S/C31H35N5O3/c1-20(21-9-5-3-4-6-10-21)39-25-14-8-12-23(16-25)22-11-7-13-24(15-22)36-30(28(18-32-36)31(37)38)27-17-26(27)29-19-35(2)34-33-29/h7-8,11-16,18-21,26-27H,3-6,9-10,17H2,1-2H3,(H,37,38)/t20-,26-,27-/m1/s1
• InChIKey: DNDKXVXFEYDPCD-LNYUQPRGSA-N
• XLogP: 6.37
• TPSA: 95.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-[3-[(1R)-1-cycloheptylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (CID 126754201) is 1-[3-[3-[(1R)-1-cycloheptylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.

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

The canonical SMILES for 1-[3-[3-[(1R)-1-cycloheptylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is C[C@@H](Oc1cccc(-c2cccc(-n3ncc(C(=O)O)c3[C@@H]3C[C@H]3c3cn(C)nn3)c2)c1)C1CCCCCC1.

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

The InChIKey is DNDKXVXFEYDPCD-LNYUQPRGSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-20(21-9-5-3-4-6-10-21)39-25-14-8-12-23(16-25)22-11-7-13-24(15-22)36-30(28(18-32-36)31(37)38)27-17-26(27)29-19-35(2)34-33-29/h7-8,11-16,18-21,26-27H,3-6,9-10,17H2,1-2H3,(H,37,38)/t20-,26-,27-/m1/s1.

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

1-[3-[3-[(1R)-1-cycloheptylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid has a molecular weight of 525.65 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[(1R)-1-cycloheptylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 126754201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).