ethyl 1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate

C32H36FN5O3 — CID 126754409

About ethyl 1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate

ethyl 1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate (PubChem CID 126754409) has the molecular formula C32H36FN5O3 and a molecular weight of 557.67 g/mol. Its IUPAC name is ethyl 1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
• PubChem CID: 126754409
• Molecular Formula: C32H36FN5O3
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.28
• IUPAC Name: ethyl 1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(-c2cccc(-c3cccc(O[C@@H](C)C4CCCCC4)c3F)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1
• InChI: InChI=1S/C32H36FN5O3/c1-4-40-32(39)27-18-34-38(31(27)26-17-25(26)28-19-37(3)36-35-28)23-13-8-12-22(16-23)24-14-9-15-29(30(24)33)41-20(2)21-10-6-5-7-11-21/h8-9,12-16,18-21,25-26H,4-7,10-11,17H2,1-3H3/t20-,25+,26+/m0/s1
• InChIKey: AWSGKSSPAPOULM-GKBBYZSKSA-N
• XLogP: 6.60
• TPSA: 84.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?

The IUPAC name of ethyl 1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate (CID 126754409) is ethyl 1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?

The canonical SMILES for ethyl 1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(-c3cccc(O[C@@H](C)C4CCCCC4)c3F)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1.

What is the InChIKey of ethyl 1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?

The InChIKey is AWSGKSSPAPOULM-GKBBYZSKSA-N. The full InChI is InChI=1S/C32H36FN5O3/c1-4-40-32(39)27-18-34-38(31(27)26-17-25(26)28-19-37(3)36-35-28)23-13-8-12-22(16-23)24-14-9-15-29(30(24)33)41-20(2)21-10-6-5-7-11-21/h8-9,12-16,18-21,25-26H,4-7,10-11,17H2,1-3H3/t20-,25+,26+/m0/s1.

What are the key properties of ethyl 1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?

ethyl 1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate has a molecular weight of 557.67 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate is sourced from PubChem (CID 126754409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).