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

C20H16F5N3O2 — CID 159699398

IUPAC(E)-N-[1-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
SMILESCc1c(NC(=O)/C=C/c2ccco2)cnn1-c1ccc(C(C)(F)F)cc1C(F)(F)F
InChIInChI=1S/C20H16F5N3O2/c1-12-16(27-18(29)8-6-14-4-3-9-30-14)11-26-28(12)17-7-5-13(19(2,21)22)10-15(17)20(23,24)25/h3-11H,1-2H3,(H,27,29)/b8-6+
InChIKeyWUZGEVDTNYMCFU-SOFGYWHQSA-N
MW425.36 g/mol
LogP5.56
Rot. Bonds5

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

(E)-N-[1-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 159699398) has the molecular formula C20H16F5N3O2 and a molecular weight of 425.36 g/mol. Its IUPAC name is (E)-N-[1-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
PubChem CID159699398
Molecular FormulaC20H16F5N3O2
Molecular Weight425.36 g/mol
Exact Mass425.12
IUPAC Name(E)-N-[1-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
SMILESCc1c(NC(=O)/C=C/c2ccco2)cnn1-c1ccc(C(C)(F)F)cc1C(F)(F)F
InChIInChI=1S/C20H16F5N3O2/c1-12-16(27-18(29)8-6-14-4-3-9-30-14)11-26-28(12)17-7-5-13(19(2,21)22)10-15(17)20(23,24)25/h3-11H,1-2H3,(H,27,29)/b8-6+
InChIKeyWUZGEVDTNYMCFU-SOFGYWHQSA-N
XLogP5.56
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.36
LogP ≤ 55.56
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

(Z)-N-[1-[2,4-bis(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
CID 155258550
3-(furan-2-yl)-N-[2-(methanesulfonamido)-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 72687765
3-(furan-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 1280315
3-fluoro-4-[3-(furan-2-yl)prop-2-enoylamino]benzoic acid
CID 76988155
(E)-N-(5-fluoro-2-methylphenyl)-3-(furan-2-yl)prop-2-enamide
CID 2683689
3-(furan-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1489531
(E)-N-(5-bromo-4-fluoro-2-methylphenyl)-3-(furan-2-yl)prop-2-enamide
CID 103274604
(E)-3-(furan-2-yl)-N-[5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]naphthalen-1-yl]prop-2-enamide
CID 1326165
N-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-(furan-2-yl)prop-2-enamide
CID 171130572
N-[1-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)pyridine-3-carboxamide
CID 158913193
3-(furan-2-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 4799293
N-[1-[1-[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-5-(furan-2-yl)pyridine-3-carboxamide
CID 158913196

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[1-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide (CID 159699398) is (E)-N-[1-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide is Cc1c(NC(=O)/C=C/c2ccco2)cnn1-c1ccc(C(C)(F)F)cc1C(F)(F)F.
What is the InChIKey of (E)-N-[1-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is WUZGEVDTNYMCFU-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H16F5N3O2/c1-12-16(27-18(29)8-6-14-4-3-9-30-14)11-26-28(12)17-7-5-13(19(2,21)22)10-15(17)20(23,24)25/h3-11H,1-2H3,(H,27,29)/b8-6+.
What are the key properties of (E)-N-[1-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
(E)-N-[1-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 425.36 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]-5-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 159699398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).