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

C20H15F6N3O2 — CID 149464476

IUPAC(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
SMILESCc1c(NC(=O)/C=C/c2ccco2)cnn1Cc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C20H15F6N3O2/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/h2-10H,11H2,1H3,(H,28,30)/b7-6+
InChIKeyZADTVBJWUKLJON-VOTSOKGWSA-N
MW443.35 g/mol
LogP5.52
Rot. Bonds5

About (E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide

(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 149464476) 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]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
PubChem CID149464476
Molecular FormulaC20H15F6N3O2
Molecular Weight443.35 g/mol
Exact Mass443.11
IUPAC Name(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
SMILESCc1c(NC(=O)/C=C/c2ccco2)cnn1Cc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C20H15F6N3O2/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/h2-10H,11H2,1H3,(H,28,30)/b7-6+
InChIKeyZADTVBJWUKLJON-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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Related Compounds

CID 149015948
CID 149015948
CID 146870452
CID 146870452
CID 146870453
CID 146870453
CID 147026440
CID 147026440
CID 148953841
CID 148953841
CID 148957595
CID 148957595
CID 149015949
CID 149015949
CID 163286486
CID 163286486
CID 163286491
CID 163286491
CID 44551516
CID 44551516
CID 44551518
CID 44551518
CID 4775020
CID 4775020

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide (CID 149464476) is (E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-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]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide is Cc1c(NC(=O)/C=C/c2ccco2)cnn1Cc1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of (E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is ZADTVBJWUKLJON-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H15F6N3O2/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/h2-10H,11H2,1H3,(H,28,30)/b7-6+.
What are the key properties of (E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-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]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 149464476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).