4-chloro-5-[3-(difluoromethoxy)-5-(2,2-dimethylpropyl)-2-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide

C25H35ClF2N4O2 — CID 158117998

About 4-chloro-5-[3-(difluoromethoxy)-5-(2,2-dimethylpropyl)-2-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide

4-chloro-5-[3-(difluoromethoxy)-5-(2,2-dimethylpropyl)-2-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 158117998) has the molecular formula C25H35ClF2N4O2 and a molecular weight of 497.03 g/mol. Its IUPAC name is 4-chloro-5-[3-(difluoromethoxy)-5-(2,2-dimethylpropyl)-2-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-5-[3-(difluoromethoxy)-5-(2,2-dimethylpropyl)-2-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
• PubChem CID: 158117998
• Molecular Formula: C25H35ClF2N4O2
• Molecular Weight: 497.03 g/mol
• Exact Mass: 496.24
• IUPAC Name: 4-chloro-5-[3-(difluoromethoxy)-5-(2,2-dimethylpropyl)-2-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
• SMILES: CCn1nc(C(=O)NCC2CCC(C)CC2)c(Cl)c1-c1ncc(CC(C)(C)C)cc1OC(F)F
• InChI: InChI=1S/C25H35ClF2N4O2/c1-6-32-22(20-18(34-24(27)28)11-17(14-29-20)12-25(3,4)5)19(26)21(31-32)23(33)30-13-16-9-7-15(2)8-10-16/h11,14-16,24H,6-10,12-13H2,1-5H3,(H,30,33)
• InChIKey: ISOVPQCPJJWPCL-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.03
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[3-(difluoromethoxy)-5-(2,2-dimethylpropyl)-2-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?

The IUPAC name of 4-chloro-5-[3-(difluoromethoxy)-5-(2,2-dimethylpropyl)-2-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 158117998) is 4-chloro-5-[3-(difluoromethoxy)-5-(2,2-dimethylpropyl)-2-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for 4-chloro-5-[3-(difluoromethoxy)-5-(2,2-dimethylpropyl)-2-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?

The canonical SMILES for 4-chloro-5-[3-(difluoromethoxy)-5-(2,2-dimethylpropyl)-2-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NCC2CCC(C)CC2)c(Cl)c1-c1ncc(CC(C)(C)C)cc1OC(F)F.

What is the InChIKey of 4-chloro-5-[3-(difluoromethoxy)-5-(2,2-dimethylpropyl)-2-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?

The InChIKey is ISOVPQCPJJWPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClF2N4O2/c1-6-32-22(20-18(34-24(27)28)11-17(14-29-20)12-25(3,4)5)19(26)21(31-32)23(33)30-13-16-9-7-15(2)8-10-16/h11,14-16,24H,6-10,12-13H2,1-5H3,(H,30,33).

What are the key properties of 4-chloro-5-[3-(difluoromethoxy)-5-(2,2-dimethylpropyl)-2-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?

4-chloro-5-[3-(difluoromethoxy)-5-(2,2-dimethylpropyl)-2-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 497.03 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[3-(difluoromethoxy)-5-(2,2-dimethylpropyl)-2-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 158117998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).