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

C19H13F6N3O2 — CID 147026440

IUPAC(E)-N-[1-[2,4-bis(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)/C=C/c1ccco1
InChIInChI=1S/C19H13F6N3O2/c1-11-15(26-17(29)7-5-13-3-2-8-30-13)10-28(27-11)16-6-4-12(18(20,21)22)9-14(16)19(23,24)25/h2-10H,1H3,(H,26,29)/b7-5+
InChIKeyAWTFAHIIAOVNFW-FNORWQNLSA-N
MW429.32 g/mol
LogP5.46
Rot. Bonds4

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

(E)-N-[1-[2,4-bis(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 147026440) has the molecular formula C19H13F6N3O2 and a molecular weight of 429.32 g/mol. Its IUPAC name is (E)-N-[1-[2,4-bis(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[2,4-bis(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
PubChem CID147026440
Molecular FormulaC19H13F6N3O2
Molecular Weight429.32 g/mol
Exact Mass429.09
IUPAC Name(E)-N-[1-[2,4-bis(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)/C=C/c1ccco1
InChIInChI=1S/C19H13F6N3O2/c1-11-15(26-17(29)7-5-13-3-2-8-30-13)10-28(27-11)16-6-4-12(18(20,21)22)9-14(16)19(23,24)25/h2-10H,1H3,(H,26,29)/b7-5+
InChIKeyAWTFAHIIAOVNFW-FNORWQNLSA-N
XLogP5.46
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.32
LogP ≤ 55.46
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]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[1-[2,4-bis(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide (CID 147026440) is (E)-N-[1-[2,4-bis(trifluoromethyl)phenyl]-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]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-[2,4-bis(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide is Cc1nn(-c2ccc(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]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is AWTFAHIIAOVNFW-FNORWQNLSA-N. The full InChI is InChI=1S/C19H13F6N3O2/c1-11-15(26-17(29)7-5-13-3-2-8-30-13)10-28(27-11)16-6-4-12(18(20,21)22)9-14(16)19(23,24)25/h2-10H,1H3,(H,26,29)/b7-5+.
What are the key properties of (E)-N-[1-[2,4-bis(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide?
(E)-N-[1-[2,4-bis(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 429.32 g/mol, XLogP of 5.46, 4 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]-3-methylpyrazol-4-yl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 147026440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).