methyl 1-[3-[(3S)-3-(2-cyclohexylethyl)piperidin-1-yl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate

C30H40N6O2 — CID 126749380

About methyl 1-[3-[(3S)-3-(2-cyclohexylethyl)piperidin-1-yl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate

methyl 1-[3-[(3S)-3-(2-cyclohexylethyl)piperidin-1-yl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate (PubChem CID 126749380) has the molecular formula C30H40N6O2 and a molecular weight of 516.69 g/mol. Its IUPAC name is methyl 1-[3-[(3S)-3-(2-cyclohexylethyl)piperidin-1-yl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[3-[(3S)-3-(2-cyclohexylethyl)piperidin-1-yl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
• PubChem CID: 126749380
• Molecular Formula: C30H40N6O2
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.32
• IUPAC Name: methyl 1-[3-[(3S)-3-(2-cyclohexylethyl)piperidin-1-yl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
• SMILES: COC(=O)c1cnn(-c2cccc(N3CCC[C@H](CCC4CCCCC4)C3)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1
• InChI: InChI=1S/C30H40N6O2/c1-34-20-28(32-33-34)25-17-26(25)29-27(30(37)38-2)18-31-36(29)24-12-6-11-23(16-24)35-15-7-10-22(19-35)14-13-21-8-4-3-5-9-21/h6,11-12,16,18,20-22,25-26H,3-5,7-10,13-15,17,19H2,1-2H3/t22-,25-,26-/m1/s1
• InChIKey: BQYYTQVWJJACRC-DNRSQYFGSA-N
• XLogP: 5.64
• TPSA: 78.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 1-[3-[(3S)-3-(2-cyclohexylethyl)piperidin-1-yl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate (CID 126749380) is methyl 1-[3-[(3S)-3-(2-cyclohexylethyl)piperidin-1-yl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate.

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

The canonical SMILES for methyl 1-[3-[(3S)-3-(2-cyclohexylethyl)piperidin-1-yl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate is COC(=O)c1cnn(-c2cccc(N3CCC[C@H](CCC4CCCCC4)C3)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1.

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

The InChIKey is BQYYTQVWJJACRC-DNRSQYFGSA-N. The full InChI is InChI=1S/C30H40N6O2/c1-34-20-28(32-33-34)25-17-26(25)29-27(30(37)38-2)18-31-36(29)24-12-6-11-23(16-24)35-15-7-10-22(19-35)14-13-21-8-4-3-5-9-21/h6,11-12,16,18,20-22,25-26H,3-5,7-10,13-15,17,19H2,1-2H3/t22-,25-,26-/m1/s1.

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

methyl 1-[3-[(3S)-3-(2-cyclohexylethyl)piperidin-1-yl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate has a molecular weight of 516.69 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[3-[(3S)-3-(2-cyclohexylethyl)piperidin-1-yl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate is sourced from PubChem (CID 126749380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).