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

C20H15F6N3O2 — CID 148957595

IUPAC(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
SMILESCc1nn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)/C=C/c1ccco1
InChIInChI=1S/C20H15F6N3O2/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/h2-9,11H,10H2,1H3,(H,27,30)/b7-6+
InChIKeyPREDVGQMEXHSCE-VOTSOKGWSA-N
MW443.35 g/mol
LogP5.52
Rot. Bonds5

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

(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 148957595) has the molecular formula C20H15F6N3O2 and a molecular weight of 443.35 g/mol. Its IUPAC name is (E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
PubChem CID148957595
Molecular FormulaC20H15F6N3O2
Molecular Weight443.35 g/mol
Exact Mass443.11
IUPAC Name(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
SMILESCc1nn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)/C=C/c1ccco1
InChIInChI=1S/C20H15F6N3O2/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/h2-9,11H,10H2,1H3,(H,27,30)/b7-6+
InChIKeyPREDVGQMEXHSCE-VOTSOKGWSA-N
XLogP5.52
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.35
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide (CID 148957595) is (E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide is Cc1nn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)/C=C/c1ccco1.
What is the InChIKey of (E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is PREDVGQMEXHSCE-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H15F6N3O2/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/h2-9,11H,10H2,1H3,(H,27,30)/b7-6+.
What are the key properties of (E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 443.35 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 148957595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).