ethyl 1-[3-[2-fluoro-3-(piperidine-1-carbonyl)phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate

C30H31FN6O3 — CID 129025489

About ethyl 1-[3-[2-fluoro-3-(piperidine-1-carbonyl)phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate

ethyl 1-[3-[2-fluoro-3-(piperidine-1-carbonyl)phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate (PubChem CID 129025489) has the molecular formula C30H31FN6O3 and a molecular weight of 542.62 g/mol. Its IUPAC name is ethyl 1-[3-[2-fluoro-3-(piperidine-1-carbonyl)phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[2-fluoro-3-(piperidine-1-carbonyl)phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
• PubChem CID: 129025489
• Molecular Formula: C30H31FN6O3
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.24
• IUPAC Name: ethyl 1-[3-[2-fluoro-3-(piperidine-1-carbonyl)phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(-c2cccc(-c3cccc(C(=O)N4CCCCC4)c3F)c2)c1[C@H]1C[C@@H]1c1cn(C)nn1
• InChI: InChI=1S/C30H31FN6O3/c1-3-40-30(39)25-17-32-37(28(25)24-16-23(24)26-18-35(2)34-33-26)20-10-7-9-19(15-20)21-11-8-12-22(27(21)31)29(38)36-13-5-4-6-14-36/h7-12,15,17-18,23-24H,3-6,13-14,16H2,1-2H3/t23-,24-/m0/s1
• InChIKey: XELHFTFWBIDZBM-ZEQRLZLVSA-N
• XLogP: 4.88
• TPSA: 95.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[3-[2-fluoro-3-(piperidine-1-carbonyl)phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate (CID 129025489) is ethyl 1-[3-[2-fluoro-3-(piperidine-1-carbonyl)phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate.

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

The canonical SMILES for ethyl 1-[3-[2-fluoro-3-(piperidine-1-carbonyl)phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(-c3cccc(C(=O)N4CCCCC4)c3F)c2)c1[C@H]1C[C@@H]1c1cn(C)nn1.

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

The InChIKey is XELHFTFWBIDZBM-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H31FN6O3/c1-3-40-30(39)25-17-32-37(28(25)24-16-23(24)26-18-35(2)34-33-26)20-10-7-9-19(15-20)21-11-8-12-22(27(21)31)29(38)36-13-5-4-6-14-36/h7-12,15,17-18,23-24H,3-6,13-14,16H2,1-2H3/t23-,24-/m0/s1.

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

ethyl 1-[3-[2-fluoro-3-(piperidine-1-carbonyl)phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate has a molecular weight of 542.62 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[2-fluoro-3-(piperidine-1-carbonyl)phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate is sourced from PubChem (CID 129025489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).