(E)-3-(2-chloro-4-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-3-yl]prop-2-enamide

C18H19ClFN3O2 — CID 66928913

IUPAC(E)-3-(2-chloro-4-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-3-yl]prop-2-enamide
SMILESCC(=O)CCCCn1ccc(NC(=O)/C=C/c2ccc(F)cc2Cl)n1
InChIInChI=1S/C18H19ClFN3O2/c1-13(24)4-2-3-10-23-11-9-17(22-23)21-18(25)8-6-14-5-7-15(20)12-16(14)19/h5-9,11-12H,2-4,10H2,1H3,(H,21,22,25)/b8-6+
InChIKeyAEUDLZDYHFDXII-SOFGYWHQSA-N
MW363.82 g/mol
LogP4.09
Rot. Bonds8

About (E)-3-(2-chloro-4-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-3-yl]prop-2-enamide

(E)-3-(2-chloro-4-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-3-yl]prop-2-enamide (PubChem CID 66928913) has the molecular formula C18H19ClFN3O2 and a molecular weight of 363.82 g/mol. Its IUPAC name is (E)-3-(2-chloro-4-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chloro-4-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-3-yl]prop-2-enamide
PubChem CID66928913
Molecular FormulaC18H19ClFN3O2
Molecular Weight363.82 g/mol
Exact Mass363.11
IUPAC Name(E)-3-(2-chloro-4-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-3-yl]prop-2-enamide
SMILESCC(=O)CCCCn1ccc(NC(=O)/C=C/c2ccc(F)cc2Cl)n1
InChIInChI=1S/C18H19ClFN3O2/c1-13(24)4-2-3-10-23-11-9-17(22-23)21-18(25)8-6-14-5-7-15(20)12-16(14)19/h5-9,11-12H,2-4,10H2,1H3,(H,21,22,25)/b8-6+
InChIKeyAEUDLZDYHFDXII-SOFGYWHQSA-N
XLogP4.09
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-chloro-4-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chloro-4-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-3-yl]prop-2-enamide (CID 66928913) is (E)-3-(2-chloro-4-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chloro-4-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chloro-4-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-3-yl]prop-2-enamide is CC(=O)CCCCn1ccc(NC(=O)/C=C/c2ccc(F)cc2Cl)n1.
What is the InChIKey of (E)-3-(2-chloro-4-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-3-yl]prop-2-enamide?
The InChIKey is AEUDLZDYHFDXII-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H19ClFN3O2/c1-13(24)4-2-3-10-23-11-9-17(22-23)21-18(25)8-6-14-5-7-15(20)12-16(14)19/h5-9,11-12H,2-4,10H2,1H3,(H,21,22,25)/b8-6+.
What are the key properties of (E)-3-(2-chloro-4-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-3-yl]prop-2-enamide?
(E)-3-(2-chloro-4-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-3-yl]prop-2-enamide has a molecular weight of 363.82 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-4-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 66928913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).