1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-amine;(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;hydrochloride

C40H33ClF12N6O5 — CID 162178072

About 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-amine;(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;hydrochloride

1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-amine;(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;hydrochloride (PubChem CID 162178072) has the molecular formula C40H33ClF12N6O5 and a molecular weight of 941.17 g/mol. Its IUPAC name is 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-amine;(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-amine;(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;hydrochloride
• PubChem CID: 162178072
• Molecular Formula: C40H33ClF12N6O5
• Molecular Weight: 941.17 g/mol
• Exact Mass: 940.20
• IUPAC Name: 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-amine;(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;hydrochloride
• SMILES: Cc1nn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)cc1N.Cc1nn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)/C=C/c1ccco1.Cl.O=C(O)/C=C/c1ccco1
• InChI: InChI=1S/C20H15F6N3O2.C13H11F6N3.C7H6O3.ClH/c1-12-17(27-18(30)7-6-15-3-2-8-31-15)11-29(28-12)10-13-4-5-14(19(21,22)23)9-16(13)20(24,25)26;1-7-11(20)6-22(21-7)5-8-2-3-9(12(14,15)16)4-10(8)13(17,18)19;8-7(9)4-3-6-2-1-5-10-6;/h2-9,11H,10H2,1H3,(H,27,30);2-4,6H,5,20H2,1H3;1-5H,(H,8,9);1H/b7-6+;;4-3+
• InChIKey: YWZIDDQTODJQOM-PKGDRZHZSA-N
• XLogP: 11.18
• TPSA: 154.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.17
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-amine;(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;hydrochloride?

The IUPAC name of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-amine;(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;hydrochloride (CID 162178072) is 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-amine;(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;hydrochloride.

What is the SMILES notation for 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-amine;(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;hydrochloride?

The canonical SMILES for 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-amine;(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;hydrochloride is Cc1nn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)cc1N.Cc1nn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)/C=C/c1ccco1.Cl.O=C(O)/C=C/c1ccco1.

What is the InChIKey of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-amine;(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;hydrochloride?

The InChIKey is YWZIDDQTODJQOM-PKGDRZHZSA-N. The full InChI is InChI=1S/C20H15F6N3O2.C13H11F6N3.C7H6O3.ClH/c1-12-17(27-18(30)7-6-15-3-2-8-31-15)11-29(28-12)10-13-4-5-14(19(21,22)23)9-16(13)20(24,25)26;1-7-11(20)6-22(21-7)5-8-2-3-9(12(14,15)16)4-10(8)13(17,18)19;8-7(9)4-3-6-2-1-5-10-6;/h2-9,11H,10H2,1H3,(H,27,30);2-4,6H,5,20H2,1H3;1-5H,(H,8,9);1H/b7-6+;;4-3+;.

What are the key properties of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-amine;(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;hydrochloride?

1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-amine;(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;hydrochloride has a molecular weight of 941.17 g/mol, XLogP of 11.18, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-amine;(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 162178072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).