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

C21H17F6N3O2 — CID 148767861

IUPAC(E)-N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
SMILESCc1nn(C(C)c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)/C=C/c1ccco1
InChIInChI=1S/C21H17F6N3O2/c1-12-18(28-19(31)8-6-15-4-3-9-32-15)11-30(29-12)13(2)16-7-5-14(20(22,23)24)10-17(16)21(25,26)27/h3-11,13H,1-2H3,(H,28,31)/b8-6+
InChIKeyOHUYLJQUEWJALY-SOFGYWHQSA-N
MW457.37 g/mol
LogP6.08
Rot. Bonds5

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

(E)-N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 148767861) has the molecular formula C21H17F6N3O2 and a molecular weight of 457.37 g/mol. Its IUPAC name is (E)-N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
PubChem CID148767861
Molecular FormulaC21H17F6N3O2
Molecular Weight457.37 g/mol
Exact Mass457.12
IUPAC Name(E)-N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
SMILESCc1nn(C(C)c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)/C=C/c1ccco1
InChIInChI=1S/C21H17F6N3O2/c1-12-18(28-19(31)8-6-15-4-3-9-32-15)11-30(29-12)13(2)16-7-5-14(20(22,23)24)10-17(16)21(25,26)27/h3-11,13H,1-2H3,(H,28,31)/b8-6+
InChIKeyOHUYLJQUEWJALY-SOFGYWHQSA-N
XLogP6.08
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.37
LogP ≤ 56.08
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

N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole-2-carboxamide
CID 149015948
(E)-N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
CID 146870452
(E)-N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
CID 146870453
(E)-N-[1-[2,4-bis(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
CID 147026440
(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
CID 148953841
(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
CID 148957595
N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole-2-carboxamide
CID 149015949
(E)-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
CID 149464476
N-(2-fluoro-5-((4-(1-methyl-1H-pyrazole-4-yl)benzyl)amino)phenyl)-3-(furan-2-yl)propanamide
CID 163286486
(E)-N-(2-fluoro-5-((4-(1-methyl-1H-pyrazol-4-yl)benzyl)amino)phenyl)-3-(furan-2-yl)acrylamide
CID 163286491
N-(2-fluoro-5-((4-(1-methyl-1H-pyrazol-4-yl)benzyl)amino)phenyl)-3-(furan-3-yl)propanamide
CID 163286495
1-methyl-N-(2-phenyl-3-furyl)-3-(trifluoromethyl)-1h-pyrazole-4-carboxamide
CID 44551516

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide (CID 148767861) is (E)-N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide is Cc1nn(C(C)c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)/C=C/c1ccco1.
What is the InChIKey of (E)-N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is OHUYLJQUEWJALY-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H17F6N3O2/c1-12-18(28-19(31)8-6-15-4-3-9-32-15)11-30(29-12)13(2)16-7-5-14(20(22,23)24)10-17(16)21(25,26)27/h3-11,13H,1-2H3,(H,28,31)/b8-6+.
What are the key properties of (E)-N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
(E)-N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 457.37 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 148767861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).