(E)-3-(1-ethylpyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide

C18H14F3N3O3 — CID 1224552

IUPAC(E)-3-(1-ethylpyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide
SMILESCCn1cc(/C=C/C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)cn1
InChIInChI=1S/C18H14F3N3O3/c1-2-24-10-11(9-22-24)3-6-16(25)23-12-4-5-13-14(18(19,20)21)8-17(26)27-15(13)7-12/h3-10H,2H2,1H3,(H,23,25)/b6-3+
InChIKeyPQFRETPPZIRMTE-ZZXKWVIFSA-N
MW377.32 g/mol
LogP3.68
Rot. Bonds4

About (E)-3-(1-ethylpyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide

(E)-3-(1-ethylpyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide (PubChem CID 1224552) has the molecular formula C18H14F3N3O3 and a molecular weight of 377.32 g/mol. Its IUPAC name is (E)-3-(1-ethylpyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-ethylpyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide
PubChem CID1224552
Molecular FormulaC18H14F3N3O3
Molecular Weight377.32 g/mol
Exact Mass377.10
IUPAC Name(E)-3-(1-ethylpyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide
SMILESCCn1cc(/C=C/C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)cn1
InChIInChI=1S/C18H14F3N3O3/c1-2-24-10-11(9-22-24)3-6-16(25)23-12-4-5-13-14(18(19,20)21)8-17(26)27-15(13)7-12/h3-10H,2H2,1H3,(H,23,25)/b6-3+
InChIKeyPQFRETPPZIRMTE-ZZXKWVIFSA-N
XLogP3.68
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-ethylpyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide?
The IUPAC name of (E)-3-(1-ethylpyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide (CID 1224552) is (E)-3-(1-ethylpyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-ethylpyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-ethylpyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide is CCn1cc(/C=C/C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)cn1.
What is the InChIKey of (E)-3-(1-ethylpyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide?
The InChIKey is PQFRETPPZIRMTE-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H14F3N3O3/c1-2-24-10-11(9-22-24)3-6-16(25)23-12-4-5-13-14(18(19,20)21)8-17(26)27-15(13)7-12/h3-10H,2H2,1H3,(H,23,25)/b6-3+.
What are the key properties of (E)-3-(1-ethylpyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide?
(E)-3-(1-ethylpyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide has a molecular weight of 377.32 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-ethylpyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide is sourced from PubChem (CID 1224552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).