(E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(oxan-4-yloxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide

C24H29ClF3N3O5S — CID 68550319

About (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(oxan-4-yloxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide

(E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(oxan-4-yloxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide (PubChem CID 68550319) has the molecular formula C24H29ClF3N3O5S and a molecular weight of 564.03 g/mol. Its IUPAC name is (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(oxan-4-yloxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(oxan-4-yloxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide
• PubChem CID: 68550319
• Molecular Formula: C24H29ClF3N3O5S
• Molecular Weight: 564.03 g/mol
• Exact Mass: 563.15
• IUPAC Name: (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(oxan-4-yloxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide
• SMILES: CC(C)CCS(=O)(=O)NC(=O)/C=C/c1cc(OC2CCOCC2)nn1Cc1ccc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C24H29ClF3N3O5S/c1-16(2)9-12-37(33,34)30-22(32)6-5-19-14-23(36-20-7-10-35-11-8-20)29-31(19)15-17-3-4-18(13-21(17)25)24(26,27)28/h3-6,13-14,16,20H,7-12,15H2,1-2H3,(H,30,32)/b6-5+
• InChIKey: RFUGMAMJWJZVLR-AATRIKPKSA-N
• XLogP: 4.67
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.03
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(oxan-4-yloxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide?

The IUPAC name of (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(oxan-4-yloxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide (CID 68550319) is (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(oxan-4-yloxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(oxan-4-yloxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide?

The canonical SMILES for (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(oxan-4-yloxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide is CC(C)CCS(=O)(=O)NC(=O)/C=C/c1cc(OC2CCOCC2)nn1Cc1ccc(C(F)(F)F)cc1Cl.

What is the InChIKey of (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(oxan-4-yloxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide?

The InChIKey is RFUGMAMJWJZVLR-AATRIKPKSA-N. The full InChI is InChI=1S/C24H29ClF3N3O5S/c1-16(2)9-12-37(33,34)30-22(32)6-5-19-14-23(36-20-7-10-35-11-8-20)29-31(19)15-17-3-4-18(13-21(17)25)24(26,27)28/h3-6,13-14,16,20H,7-12,15H2,1-2H3,(H,30,32)/b6-5+.

What are the key properties of (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(oxan-4-yloxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide?

(E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(oxan-4-yloxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide has a molecular weight of 564.03 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(oxan-4-yloxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide is sourced from PubChem (CID 68550319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).