1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-amine;(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;hydrochloride

C40H33ClF12N6O5 — CID 158494832

IUPAC1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-amine;(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;hydrochloride
SMILESCc1c(N)cnn1Cc1ccc(C(F)(F)F)cc1C(F)(F)F.Cc1c(NC(=O)/C=C/c2ccco2)cnn1Cc1ccc(C(F)(F)F)cc1C(F)(F)F.Cl.O=C(O)/C=C/c1ccco1
InChIInChI=1S/C20H15F6N3O2.C13H11F6N3.C7H6O3.ClH/c1-12-17(28-18(30)7-6-15-3-2-8-31-15)10-27-29(12)11-13-4-5-14(19(21,22)23)9-16(13)20(24,25)26;1-7-11(20)5-21-22(7)6-8-2-3-9(12(14,15)16)4-10(8)13(17,18)19;8-7(9)4-3-6-2-1-5-10-6;/h2-10H,11H2,1H3,(H,28,30);2-5H,6,20H2,1H3;1-5H,(H,8,9);1H/b7-6+;;4-3+;
InChIKeyRSPGYPJCWVXQHY-PKGDRZHZSA-N
MW941.17 g/mol
LogP11.18
Rot. Bonds9

About 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-amine;(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-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]-5-methylpyrazol-4-amine;(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;hydrochloride (PubChem CID 158494832) 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]-5-methylpyrazol-4-amine;(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-amine;(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;hydrochloride
PubChem CID158494832
Molecular FormulaC40H33ClF12N6O5
Molecular Weight941.17 g/mol
Exact Mass940.20
IUPAC Name1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-amine;(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;hydrochloride
SMILESCc1c(N)cnn1Cc1ccc(C(F)(F)F)cc1C(F)(F)F.Cc1c(NC(=O)/C=C/c2ccco2)cnn1Cc1ccc(C(F)(F)F)cc1C(F)(F)F.Cl.O=C(O)/C=C/c1ccco1
InChIInChI=1S/C20H15F6N3O2.C13H11F6N3.C7H6O3.ClH/c1-12-17(28-18(30)7-6-15-3-2-8-31-15)10-27-29(12)11-13-4-5-14(19(21,22)23)9-16(13)20(24,25)26;1-7-11(20)5-21-22(7)6-8-2-3-9(12(14,15)16)4-10(8)13(17,18)19;8-7(9)4-3-6-2-1-5-10-6;/h2-10H,11H2,1H3,(H,28,30);2-5H,6,20H2,1H3;1-5H,(H,8,9);1H/b7-6+;;4-3+;
InChIKeyRSPGYPJCWVXQHY-PKGDRZHZSA-N
XLogP11.18
TPSA154.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.17
LogP ≤ 511.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-amine;(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-amine;(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-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]-5-methylpyrazol-4-amine;(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;hydrochloride (CID 158494832) is 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-amine;(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-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]-5-methylpyrazol-4-amine;(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-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]-5-methylpyrazol-4-amine;(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;hydrochloride is Cc1c(N)cnn1Cc1ccc(C(F)(F)F)cc1C(F)(F)F.Cc1c(NC(=O)/C=C/c2ccco2)cnn1Cc1ccc(C(F)(F)F)cc1C(F)(F)F.Cl.O=C(O)/C=C/c1ccco1.
What is the InChIKey of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-amine;(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;hydrochloride?
The InChIKey is RSPGYPJCWVXQHY-PKGDRZHZSA-N. The full InChI is InChI=1S/C20H15F6N3O2.C13H11F6N3.C7H6O3.ClH/c1-12-17(28-18(30)7-6-15-3-2-8-31-15)10-27-29(12)11-13-4-5-14(19(21,22)23)9-16(13)20(24,25)26;1-7-11(20)5-21-22(7)6-8-2-3-9(12(14,15)16)4-10(8)13(17,18)19;8-7(9)4-3-6-2-1-5-10-6;/h2-10H,11H2,1H3,(H,28,30);2-5H,6,20H2,1H3;1-5H,(H,8,9);1H/b7-6+;;4-3+;.
What are the key properties of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-amine;(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-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]-5-methylpyrazol-4-amine;(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-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]-5-methylpyrazol-4-amine;(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-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 158494832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).