N-[4-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide

C26H21F3N4O3 — CID 43038197

About N-[4-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide

N-[4-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide (PubChem CID 43038197) has the molecular formula C26H21F3N4O3 and a molecular weight of 494.47 g/mol. Its IUPAC name is N-[4-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
• PubChem CID: 43038197
• Molecular Formula: C26H21F3N4O3
• Molecular Weight: 494.47 g/mol
• Exact Mass: 494.16
• IUPAC Name: N-[4-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
• SMILES: Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)Nc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F
• InChI: InChI=1S/C26H21F3N4O3/c1-16-20(17(2)33(32-16)19-7-4-3-5-8-19)11-13-24(34)31-22-12-10-18(15-21(22)26(27,28)29)30-25(35)23-9-6-14-36-23/h3-15H,1-2H3,(H,30,35)(H,31,34)/b13-11+
• InChIKey: CKPDLSNHRLFDGR-ACCUITESSA-N
• XLogP: 6.01
• TPSA: 89.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.47
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide?

The IUPAC name of N-[4-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide (CID 43038197) is N-[4-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide.

What is the SMILES notation for N-[4-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide?

The canonical SMILES for N-[4-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)Nc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F.

What is the InChIKey of N-[4-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide?

The InChIKey is CKPDLSNHRLFDGR-ACCUITESSA-N. The full InChI is InChI=1S/C26H21F3N4O3/c1-16-20(17(2)33(32-16)19-7-4-3-5-8-19)11-13-24(34)31-22-12-10-18(15-21(22)26(27,28)29)30-25(35)23-9-6-14-36-23/h3-15H,1-2H3,(H,30,35)(H,31,34)/b13-11+.

What are the key properties of N-[4-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide?

N-[4-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide has a molecular weight of 494.47 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 43038197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).