1-(4-acetylcyclohexyl)-N-[2-(2-chloro-6-nitrophenyl)-2-oxoethyl]-N-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-4-carboxamide

C28H27ClF2N4O5 — CID 118392243

About 1-(4-acetylcyclohexyl)-N-[2-(2-chloro-6-nitrophenyl)-2-oxoethyl]-N-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-4-carboxamide

1-(4-acetylcyclohexyl)-N-[2-(2-chloro-6-nitrophenyl)-2-oxoethyl]-N-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-4-carboxamide (PubChem CID 118392243) has the molecular formula C28H27ClF2N4O5 and a molecular weight of 573.00 g/mol. Its IUPAC name is 1-(4-acetylcyclohexyl)-N-[2-(2-chloro-6-nitrophenyl)-2-oxoethyl]-N-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-acetylcyclohexyl)-N-[2-(2-chloro-6-nitrophenyl)-2-oxoethyl]-N-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-4-carboxamide
• PubChem CID: 118392243
• Molecular Formula: C28H27ClF2N4O5
• Molecular Weight: 573.00 g/mol
• Exact Mass: 572.16
• IUPAC Name: 1-(4-acetylcyclohexyl)-N-[2-(2-chloro-6-nitrophenyl)-2-oxoethyl]-N-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-4-carboxamide
• SMILES: CC(=O)C1CCC(n2ncc(C(=O)N(CC(=O)c3c(Cl)cccc3[N+](=O)[O-])Cc3cc(F)cc(F)c3)c2C)CC1
• InChI: InChI=1S/C28H27ClF2N4O5/c1-16-23(13-32-34(16)22-8-6-19(7-9-22)17(2)36)28(38)33(14-18-10-20(30)12-21(31)11-18)15-26(37)27-24(29)4-3-5-25(27)35(39)40/h3-5,10-13,19,22H,6-9,14-15H2,1-2H3
• InChIKey: PSNHEVRFHQFFAK-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 115.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.00
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylcyclohexyl)-N-[2-(2-chloro-6-nitrophenyl)-2-oxoethyl]-N-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-4-carboxamide?

The IUPAC name of 1-(4-acetylcyclohexyl)-N-[2-(2-chloro-6-nitrophenyl)-2-oxoethyl]-N-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-4-carboxamide (CID 118392243) is 1-(4-acetylcyclohexyl)-N-[2-(2-chloro-6-nitrophenyl)-2-oxoethyl]-N-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-4-carboxamide.

What is the SMILES notation for 1-(4-acetylcyclohexyl)-N-[2-(2-chloro-6-nitrophenyl)-2-oxoethyl]-N-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-4-carboxamide?

The canonical SMILES for 1-(4-acetylcyclohexyl)-N-[2-(2-chloro-6-nitrophenyl)-2-oxoethyl]-N-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-4-carboxamide is CC(=O)C1CCC(n2ncc(C(=O)N(CC(=O)c3c(Cl)cccc3[N+](=O)[O-])Cc3cc(F)cc(F)c3)c2C)CC1.

What is the InChIKey of 1-(4-acetylcyclohexyl)-N-[2-(2-chloro-6-nitrophenyl)-2-oxoethyl]-N-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-4-carboxamide?

The InChIKey is PSNHEVRFHQFFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2N4O5/c1-16-23(13-32-34(16)22-8-6-19(7-9-22)17(2)36)28(38)33(14-18-10-20(30)12-21(31)11-18)15-26(37)27-24(29)4-3-5-25(27)35(39)40/h3-5,10-13,19,22H,6-9,14-15H2,1-2H3.

What are the key properties of 1-(4-acetylcyclohexyl)-N-[2-(2-chloro-6-nitrophenyl)-2-oxoethyl]-N-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-4-carboxamide?

1-(4-acetylcyclohexyl)-N-[2-(2-chloro-6-nitrophenyl)-2-oxoethyl]-N-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-4-carboxamide has a molecular weight of 573.00 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-acetylcyclohexyl)-N-[2-(2-chloro-6-nitrophenyl)-2-oxoethyl]-N-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 118392243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).