(E)-3-(3-chloro-4-fluorophenyl)-N-(5-ethyl-1H-pyrazol-3-yl)prop-2-enamide

C14H13ClFN3O — CID 104619569

IUPAC(E)-3-(3-chloro-4-fluorophenyl)-N-(5-ethyl-1H-pyrazol-3-yl)prop-2-enamide
SMILESCCc1cc(NC(=O)/C=C/c2ccc(F)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H13ClFN3O/c1-2-10-8-13(19-18-10)17-14(20)6-4-9-3-5-12(16)11(15)7-9/h3-8H,2H2,1H3,(H2,17,18,19,20)/b6-4+
InChIKeyXWPJZQMXYXPFNM-GQCTYLIASA-N
MW293.73 g/mol
LogP3.42
Rot. Bonds4

About (E)-3-(3-chloro-4-fluorophenyl)-N-(5-ethyl-1H-pyrazol-3-yl)prop-2-enamide

(E)-3-(3-chloro-4-fluorophenyl)-N-(5-ethyl-1H-pyrazol-3-yl)prop-2-enamide (PubChem CID 104619569) has the molecular formula C14H13ClFN3O and a molecular weight of 293.73 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-fluorophenyl)-N-(5-ethyl-1H-pyrazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-fluorophenyl)-N-(5-ethyl-1H-pyrazol-3-yl)prop-2-enamide
PubChem CID104619569
Molecular FormulaC14H13ClFN3O
Molecular Weight293.73 g/mol
Exact Mass293.07
IUPAC Name(E)-3-(3-chloro-4-fluorophenyl)-N-(5-ethyl-1H-pyrazol-3-yl)prop-2-enamide
SMILESCCc1cc(NC(=O)/C=C/c2ccc(F)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H13ClFN3O/c1-2-10-8-13(19-18-10)17-14(20)6-4-9-3-5-12(16)11(15)7-9/h3-8H,2H2,1H3,(H2,17,18,19,20)/b6-4+
InChIKeyXWPJZQMXYXPFNM-GQCTYLIASA-N
XLogP3.42
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,5-dichlorophenyl)-N-(5-ethyl-1H-pyrazol-3-yl)prop-2-enamide
CID 104619610
(E)-3-(4-ethylphenyl)-N-(5-ethyl-1H-pyrazol-3-yl)prop-2-enamide
CID 104619640
(E)-N-(5-ethyl-1H-pyrazol-3-yl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 104619659
(E)-3-(4-chlorophenyl)-N-(5-methyl-1H-pyrazol-3-yl)prop-2-enamide
CID 55028215
3-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-4-fluorobenzamide
CID 113263522
(E)-3-(3-fluorophenyl)-N-(5-propyl-1H-pyrazol-3-yl)prop-2-enamide
CID 115621065
(E)-3-(3-bromophenyl)-N-(5-ethyl-1H-pyrazol-3-yl)prop-2-enamide
CID 104619611
(E)-3-(3-chloro-4-fluorophenyl)-N-(5-fluoro-2-methylphenyl)prop-2-enamide
CID 9097738
(E)-3-(3-chloro-4-fluorophenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 8761699
(E)-3-(2,5-dichlorophenyl)-N-(5-methyl-1H-pyrazol-3-yl)prop-2-enamide
CID 55260405
(E)-3-(2-fluorophenyl)-N-(5-propyl-1H-pyrazol-3-yl)prop-2-enamide
CID 115621183
2-(2,4-dichlorophenyl)-N-(5-ethyl-1H-pyrazol-3-yl)acetamide
CID 47423250

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-fluorophenyl)-N-(5-ethyl-1H-pyrazol-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4-fluorophenyl)-N-(5-ethyl-1H-pyrazol-3-yl)prop-2-enamide (CID 104619569) is (E)-3-(3-chloro-4-fluorophenyl)-N-(5-ethyl-1H-pyrazol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4-fluorophenyl)-N-(5-ethyl-1H-pyrazol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4-fluorophenyl)-N-(5-ethyl-1H-pyrazol-3-yl)prop-2-enamide is CCc1cc(NC(=O)/C=C/c2ccc(F)c(Cl)c2)n[nH]1.
What is the InChIKey of (E)-3-(3-chloro-4-fluorophenyl)-N-(5-ethyl-1H-pyrazol-3-yl)prop-2-enamide?
The InChIKey is XWPJZQMXYXPFNM-GQCTYLIASA-N. The full InChI is InChI=1S/C14H13ClFN3O/c1-2-10-8-13(19-18-10)17-14(20)6-4-9-3-5-12(16)11(15)7-9/h3-8H,2H2,1H3,(H2,17,18,19,20)/b6-4+.
What are the key properties of (E)-3-(3-chloro-4-fluorophenyl)-N-(5-ethyl-1H-pyrazol-3-yl)prop-2-enamide?
(E)-3-(3-chloro-4-fluorophenyl)-N-(5-ethyl-1H-pyrazol-3-yl)prop-2-enamide has a molecular weight of 293.73 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-fluorophenyl)-N-(5-ethyl-1H-pyrazol-3-yl)prop-2-enamide is sourced from PubChem (CID 104619569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).