1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide

C27H38F3N3O4S — CID 160964994

About 1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide

1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide (PubChem CID 160964994) has the molecular formula C27H38F3N3O4S and a molecular weight of 557.68 g/mol. Its IUPAC name is 1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide.

Molecular Properties

• Compound Name: 1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide
• PubChem CID: 160964994
• Molecular Formula: C27H38F3N3O4S
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.25
• IUPAC Name: 1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide
• SMILES: CCn1nc(C(=O)NCC2CCC(C)CC2)c(C)c1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC.O=S=O
• InChI: InChI=1S/C27H38F3N3O2.O2S/c1-7-33-24(18(3)23(32-33)25(34)31-16-19-10-8-17(2)9-11-19)21-13-12-20(14-22(21)35-6)15-26(4,5)27(28,29)30;1-3-2/h12-14,17,19H,7-11,15-16H2,1-6H3,(H,31,34)
• InChIKey: SXMSYALKPXCRCO-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide?

The IUPAC name of 1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide (CID 160964994) is 1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide.

What is the SMILES notation for 1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide?

The canonical SMILES for 1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide is CCn1nc(C(=O)NCC2CCC(C)CC2)c(C)c1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC.O=S=O.

What is the InChIKey of 1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide?

The InChIKey is SXMSYALKPXCRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F3N3O2.O2S/c1-7-33-24(18(3)23(32-33)25(34)31-16-19-10-8-17(2)9-11-19)21-13-12-20(14-22(21)35-6)15-26(4,5)27(28,29)30;1-3-2/h12-14,17,19H,7-11,15-16H2,1-6H3,(H,31,34);.

What are the key properties of 1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide?

1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide has a molecular weight of 557.68 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide is sourced from PubChem (CID 160964994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).