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

C18H20ClN3O2 — CID 66928257

IUPAC3-(2-chlorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide
SMILESCC(=O)CCCCn1cc(NC(=O)C=Cc2ccccc2Cl)cn1
InChIInChI=1S/C18H20ClN3O2/c1-14(23)6-4-5-11-22-13-16(12-20-22)21-18(24)10-9-15-7-2-3-8-17(15)19/h2-3,7-10,12-13H,4-6,11H2,1H3,(H,21,24)
InChIKeyAPOSBMCOVHDIDR-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.95
Rot. Bonds8

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

3-(2-chlorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide (PubChem CID 66928257) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide
PubChem CID66928257
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name3-(2-chlorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide
SMILESCC(=O)CCCCn1cc(NC(=O)C=Cc2ccccc2Cl)cn1
InChIInChI=1S/C18H20ClN3O2/c1-14(23)6-4-5-11-22-13-16(12-20-22)21-18(24)10-9-15-7-2-3-8-17(15)19/h2-3,7-10,12-13H,4-6,11H2,1H3,(H,21,24)
InChIKeyAPOSBMCOVHDIDR-UHFFFAOYSA-N
XLogP3.95
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.95
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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Related Compounds

(Z)-N-[1-(5-oxohexyl)pyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 66928315
(E)-3-(2-chloro-6-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide
CID 66929528
3-(2-chlorophenyl)-N-[1-(5-oxohexyl)pyrazol-3-yl]prop-2-enamide
CID 66929654
(E)-3-(2-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 19409875
(2-chlorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
CID 66929105
(E)-3-(2-chlorophenyl)-N-[3-(4-methylpyrazol-1-yl)propyl]prop-2-enamide
CID 19327940
(E)-3-(2-chlorophenyl)-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 19336376
(E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 6085616
(E)-3-(2-chloro-4-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-3-yl]prop-2-enamide
CID 66928913
(E)-3-(2-chlorophenyl)-N-(1,5-dimethylpyrazol-4-yl)prop-2-enamide
CID 19399605
(E)-3-(2-chlorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide
CID 19290554
(Z)-N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-4-yl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 66928566

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide (CID 66928257) is 3-(2-chlorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide is CC(=O)CCCCn1cc(NC(=O)C=Cc2ccccc2Cl)cn1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide?
The InChIKey is APOSBMCOVHDIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-14(23)6-4-5-11-22-13-16(12-20-22)21-18(24)10-9-15-7-2-3-8-17(15)19/h2-3,7-10,12-13H,4-6,11H2,1H3,(H,21,24).
What are the key properties of 3-(2-chlorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide?
3-(2-chlorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide has a molecular weight of 345.83 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 66928257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).