N-[(1-amino-4-methylcyclohexyl)methyl]-4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]pyrazole-3-carboxamide

C25H34ClF3N4O2 — CID 153296254

About N-[(1-amino-4-methylcyclohexyl)methyl]-4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]pyrazole-3-carboxamide

N-[(1-amino-4-methylcyclohexyl)methyl]-4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]pyrazole-3-carboxamide (PubChem CID 153296254) has the molecular formula C25H34ClF3N4O2 and a molecular weight of 515.02 g/mol. Its IUPAC name is N-[(1-amino-4-methylcyclohexyl)methyl]-4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1-amino-4-methylcyclohexyl)methyl]-4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]pyrazole-3-carboxamide
• PubChem CID: 153296254
• Molecular Formula: C25H34ClF3N4O2
• Molecular Weight: 515.02 g/mol
• Exact Mass: 514.23
• IUPAC Name: N-[(1-amino-4-methylcyclohexyl)methyl]-4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]pyrazole-3-carboxamide
• SMILES: CCn1nc(C(=O)NCC2(N)CCC(C)CC2)c(Cl)c1-c1ccc(CC(C)C(F)(F)F)cc1OC
• InChI: InChI=1S/C25H34ClF3N4O2/c1-5-33-22(18-7-6-17(13-19(18)35-4)12-16(3)25(27,28)29)20(26)21(32-33)23(34)31-14-24(30)10-8-15(2)9-11-24/h6-7,13,15-16H,5,8-12,14,30H2,1-4H3,(H,31,34)
• InChIKey: BPQCODKYMKTNCQ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 82.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.02
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1-amino-4-methylcyclohexyl)methyl]-4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]pyrazole-3-carboxamide?

The IUPAC name of N-[(1-amino-4-methylcyclohexyl)methyl]-4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]pyrazole-3-carboxamide (CID 153296254) is N-[(1-amino-4-methylcyclohexyl)methyl]-4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[(1-amino-4-methylcyclohexyl)methyl]-4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[(1-amino-4-methylcyclohexyl)methyl]-4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NCC2(N)CCC(C)CC2)c(Cl)c1-c1ccc(CC(C)C(F)(F)F)cc1OC.

What is the InChIKey of N-[(1-amino-4-methylcyclohexyl)methyl]-4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]pyrazole-3-carboxamide?

The InChIKey is BPQCODKYMKTNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClF3N4O2/c1-5-33-22(18-7-6-17(13-19(18)35-4)12-16(3)25(27,28)29)20(26)21(32-33)23(34)31-14-24(30)10-8-15(2)9-11-24/h6-7,13,15-16H,5,8-12,14,30H2,1-4H3,(H,31,34).

What are the key properties of N-[(1-amino-4-methylcyclohexyl)methyl]-4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]pyrazole-3-carboxamide?

N-[(1-amino-4-methylcyclohexyl)methyl]-4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 515.02 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-amino-4-methylcyclohexyl)methyl]-4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 153296254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).