(E)-3-(furan-2-yl)-N-[1-[(1S)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]prop-2-enamide;(E)-3-(furan-2-yl)-N-[1-[(1R)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;1-[1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-amine

C60H56F9N9O7 — CID 157177657

IUPAC(E)-3-(furan-2-yl)-N-[1-[(1S)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]prop-2-enamide;(E)-3-(furan-2-yl)-N-[1-[(1R)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;1-[1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-amine
SMILESCc1ccc(C(C)n2cc(N)cn2)c(C(F)(F)F)c1.Cc1ccc([C@@H](C)n2cc(NC(=O)/C=C/c3ccco3)cn2)c(C(F)(F)F)c1.Cc1ccc([C@H](C)n2cc(NC(=O)/C=C/c3ccco3)cn2)c(C(F)(F)F)c1.O=C(O)/C=C/c1ccco1
InChIInChI=1S/2C20H18F3N3O2.C13H14F3N3.C7H6O3/c2*1-13-5-7-17(18(10-13)20(21,22)23)14(2)26-12-15(11-24-26)25-19(27)8-6-16-4-3-9-28-16;1-8-3-4-11(12(5-8)13(14,15)16)9(2)19-7-10(17)6-18-19;8-7(9)4-3-6-2-1-5-10-6/h2*3-12,14H,1-2H3,(H,25,27);3-7,9H,17H2,1-2H3;1-5H,(H,8,9)/b2*8-6+;;4-3+/t2*14-;;/m10../s1
InChIKeyAOEXTPICZUFFGM-XOOYOPHZSA-N
MW1186.15 g/mol
LogP14.91
Rot. Bonds14

About (E)-3-(furan-2-yl)-N-[1-[(1S)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]prop-2-enamide;(E)-3-(furan-2-yl)-N-[1-[(1R)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;1-[1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-amine

(E)-3-(furan-2-yl)-N-[1-[(1S)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]prop-2-enamide;(E)-3-(furan-2-yl)-N-[1-[(1R)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;1-[1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-amine (PubChem CID 157177657) has the molecular formula C60H56F9N9O7 and a molecular weight of 1186.15 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-N-[1-[(1S)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]prop-2-enamide;(E)-3-(furan-2-yl)-N-[1-[(1R)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;1-[1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-amine.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-N-[1-[(1S)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]prop-2-enamide;(E)-3-(furan-2-yl)-N-[1-[(1R)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;1-[1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-amine
PubChem CID157177657
Molecular FormulaC60H56F9N9O7
Molecular Weight1186.15 g/mol
Exact Mass1185.42
IUPAC Name(E)-3-(furan-2-yl)-N-[1-[(1S)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]prop-2-enamide;(E)-3-(furan-2-yl)-N-[1-[(1R)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;1-[1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-amine
SMILESCc1ccc(C(C)n2cc(N)cn2)c(C(F)(F)F)c1.Cc1ccc([C@@H](C)n2cc(NC(=O)/C=C/c3ccco3)cn2)c(C(F)(F)F)c1.Cc1ccc([C@H](C)n2cc(NC(=O)/C=C/c3ccco3)cn2)c(C(F)(F)F)c1.O=C(O)/C=C/c1ccco1
InChIInChI=1S/2C20H18F3N3O2.C13H14F3N3.C7H6O3/c2*1-13-5-7-17(18(10-13)20(21,22)23)14(2)26-12-15(11-24-26)25-19(27)8-6-16-4-3-9-28-16;1-8-3-4-11(12(5-8)13(14,15)16)9(2)19-7-10(17)6-18-19;8-7(9)4-3-6-2-1-5-10-6/h2*3-12,14H,1-2H3,(H,25,27);3-7,9H,17H2,1-2H3;1-5H,(H,8,9)/b2*8-6+;;4-3+/t2*14-;;/m10../s1
InChIKeyAOEXTPICZUFFGM-XOOYOPHZSA-N
XLogP14.91
TPSA214.40 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001186.15
LogP ≤ 514.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (E)-3-(furan-2-yl)-N-[1-[(1S)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]prop-2-enamide;(E)-3-(furan-2-yl)-N-[1-[(1R)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;1-[1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-N-[1-[(1S)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]prop-2-enamide;(E)-3-(furan-2-yl)-N-[1-[(1R)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;1-[1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-amine?
The IUPAC name of (E)-3-(furan-2-yl)-N-[1-[(1S)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]prop-2-enamide;(E)-3-(furan-2-yl)-N-[1-[(1R)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;1-[1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-amine (CID 157177657) is (E)-3-(furan-2-yl)-N-[1-[(1S)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]prop-2-enamide;(E)-3-(furan-2-yl)-N-[1-[(1R)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;1-[1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-amine.
What is the SMILES notation for (E)-3-(furan-2-yl)-N-[1-[(1S)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]prop-2-enamide;(E)-3-(furan-2-yl)-N-[1-[(1R)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;1-[1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-amine?
The canonical SMILES for (E)-3-(furan-2-yl)-N-[1-[(1S)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]prop-2-enamide;(E)-3-(furan-2-yl)-N-[1-[(1R)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;1-[1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-amine is Cc1ccc(C(C)n2cc(N)cn2)c(C(F)(F)F)c1.Cc1ccc([C@@H](C)n2cc(NC(=O)/C=C/c3ccco3)cn2)c(C(F)(F)F)c1.Cc1ccc([C@H](C)n2cc(NC(=O)/C=C/c3ccco3)cn2)c(C(F)(F)F)c1.O=C(O)/C=C/c1ccco1.
What is the InChIKey of (E)-3-(furan-2-yl)-N-[1-[(1S)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]prop-2-enamide;(E)-3-(furan-2-yl)-N-[1-[(1R)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;1-[1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-amine?
The InChIKey is AOEXTPICZUFFGM-XOOYOPHZSA-N. The full InChI is InChI=1S/2C20H18F3N3O2.C13H14F3N3.C7H6O3/c2*1-13-5-7-17(18(10-13)20(21,22)23)14(2)26-12-15(11-24-26)25-19(27)8-6-16-4-3-9-28-16;1-8-3-4-11(12(5-8)13(14,15)16)9(2)19-7-10(17)6-18-19;8-7(9)4-3-6-2-1-5-10-6/h2*3-12,14H,1-2H3,(H,25,27);3-7,9H,17H2,1-2H3;1-5H,(H,8,9)/b2*8-6+;;4-3+/t2*14-;;/m10../s1.
What are the key properties of (E)-3-(furan-2-yl)-N-[1-[(1S)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]prop-2-enamide;(E)-3-(furan-2-yl)-N-[1-[(1R)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;1-[1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-amine?
(E)-3-(furan-2-yl)-N-[1-[(1S)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]prop-2-enamide;(E)-3-(furan-2-yl)-N-[1-[(1R)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;1-[1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-amine has a molecular weight of 1186.15 g/mol, XLogP of 14.91, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-N-[1-[(1S)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]prop-2-enamide;(E)-3-(furan-2-yl)-N-[1-[(1R)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]prop-2-enamide;(E)-3-(furan-2-yl)prop-2-enoic acid;1-[1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-amine is sourced from PubChem (CID 157177657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).