1-methyl-N-[(Z)-3-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]sulfanylpent-3-en-2-yl]-3-propan-2-ylpyrazole-5-carboxamide

C28H40F3N3OS — CID 169262962

About 1-methyl-N-[(Z)-3-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]sulfanylpent-3-en-2-yl]-3-propan-2-ylpyrazole-5-carboxamide

1-methyl-N-[(Z)-3-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]sulfanylpent-3-en-2-yl]-3-propan-2-ylpyrazole-5-carboxamide (PubChem CID 169262962) has the molecular formula C28H40F3N3OS and a molecular weight of 523.71 g/mol. Its IUPAC name is 1-methyl-N-[(Z)-3-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]sulfanylpent-3-en-2-yl]-3-propan-2-ylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-N-[(Z)-3-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]sulfanylpent-3-en-2-yl]-3-propan-2-ylpyrazole-5-carboxamide
• PubChem CID: 169262962
• Molecular Formula: C28H40F3N3OS
• Molecular Weight: 523.71 g/mol
• Exact Mass: 523.28
• IUPAC Name: 1-methyl-N-[(Z)-3-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]sulfanylpent-3-en-2-yl]-3-propan-2-ylpyrazole-5-carboxamide
• SMILES: C/C=C\C(=C/C(=C/CC)C(F)(F)F)C(S/C(=C\C)C(C)NC(=O)c1cc(C(C)C)nn1C)=C(C)CC
• InChI: InChI=1S/C28H40F3N3OS/c1-10-14-21(16-22(15-11-2)28(29,30)31)26(19(7)12-3)36-25(13-4)20(8)32-27(35)24-17-23(18(5)6)33-34(24)9/h10,13-18,20H,11-12H2,1-9H3,(H,32,35)/b14-10-,21-16+,22-15-,25-13-,26-19?
• InChIKey: QIAZTFKDSGOWPG-OBLXAFRPSA-N
• XLogP: 8.38
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.71
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(Z)-3-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]sulfanylpent-3-en-2-yl]-3-propan-2-ylpyrazole-5-carboxamide?

The IUPAC name of 1-methyl-N-[(Z)-3-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]sulfanylpent-3-en-2-yl]-3-propan-2-ylpyrazole-5-carboxamide (CID 169262962) is 1-methyl-N-[(Z)-3-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]sulfanylpent-3-en-2-yl]-3-propan-2-ylpyrazole-5-carboxamide.

What is the SMILES notation for 1-methyl-N-[(Z)-3-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]sulfanylpent-3-en-2-yl]-3-propan-2-ylpyrazole-5-carboxamide?

The canonical SMILES for 1-methyl-N-[(Z)-3-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]sulfanylpent-3-en-2-yl]-3-propan-2-ylpyrazole-5-carboxamide is C/C=C\C(=C/C(=C/CC)C(F)(F)F)C(S/C(=C\C)C(C)NC(=O)c1cc(C(C)C)nn1C)=C(C)CC.

What is the InChIKey of 1-methyl-N-[(Z)-3-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]sulfanylpent-3-en-2-yl]-3-propan-2-ylpyrazole-5-carboxamide?

The InChIKey is QIAZTFKDSGOWPG-OBLXAFRPSA-N. The full InChI is InChI=1S/C28H40F3N3OS/c1-10-14-21(16-22(15-11-2)28(29,30)31)26(19(7)12-3)36-25(13-4)20(8)32-27(35)24-17-23(18(5)6)33-34(24)9/h10,13-18,20H,11-12H2,1-9H3,(H,32,35)/b14-10-,21-16+,22-15-,25-13-,26-19?.

What are the key properties of 1-methyl-N-[(Z)-3-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]sulfanylpent-3-en-2-yl]-3-propan-2-ylpyrazole-5-carboxamide?

1-methyl-N-[(Z)-3-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]sulfanylpent-3-en-2-yl]-3-propan-2-ylpyrazole-5-carboxamide has a molecular weight of 523.71 g/mol, XLogP of 8.38, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[(Z)-3-[(5E,7Z)-3-methyl-5-[(Z)-prop-1-enyl]-7-(trifluoromethyl)deca-3,5,7-trien-4-yl]sulfanylpent-3-en-2-yl]-3-propan-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 169262962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).