3-(2,3-dichlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide

C18H19Cl2F2N3O — CID 66929003

IUPAC3-(2,3-dichlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide
SMILESCC(F)(F)CCCCn1ccc(NC(=O)C=Cc2cccc(Cl)c2Cl)n1
InChIInChI=1S/C18H19Cl2F2N3O/c1-18(21,22)10-2-3-11-25-12-9-15(24-25)23-16(26)8-7-13-5-4-6-14(19)17(13)20/h4-9,12H,2-3,10-11H2,1H3,(H,23,24,26)
InChIKeyPAQBDHPKDMCNLP-UHFFFAOYSA-N
MW402.27 g/mol
LogP5.67
Rot. Bonds8

About 3-(2,3-dichlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide

3-(2,3-dichlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide (PubChem CID 66929003) has the molecular formula C18H19Cl2F2N3O and a molecular weight of 402.27 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide
PubChem CID66929003
Molecular FormulaC18H19Cl2F2N3O
Molecular Weight402.27 g/mol
Exact Mass401.09
IUPAC Name3-(2,3-dichlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide
SMILESCC(F)(F)CCCCn1ccc(NC(=O)C=Cc2cccc(Cl)c2Cl)n1
InChIInChI=1S/C18H19Cl2F2N3O/c1-18(21,22)10-2-3-11-25-12-9-15(24-25)23-16(26)8-7-13-5-4-6-14(19)17(13)20/h4-9,12H,2-3,10-11H2,1H3,(H,23,24,26)
InChIKeyPAQBDHPKDMCNLP-UHFFFAOYSA-N
XLogP5.67
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.27
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(E)-3-(2-chlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide
CID 66929356
N-[1-(5,5-difluorohexyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enamide
CID 66929176
3-(2-chlorophenyl)-N-[1-(5-oxohexyl)pyrazol-3-yl]prop-2-enamide
CID 66929654
(E)-3-(2-chlorophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 19406967
(E)-3-(2-chloro-4-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-3-yl]prop-2-enamide
CID 66928913
(E)-3-(2-chlorophenyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 19283652
(2-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate
CID 66928021
(E)-3-(2,3-dichlorophenyl)-N-[2-(2-imidazol-1-ylethoxy)phenyl]prop-2-enamide
CID 47789670
3-(2,3-dichlorophenyl)-N-(2,6-difluorophenyl)prop-2-enamide
CID 76859976
N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 66929064
(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19285781
(E)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(2,3-dichlorophenyl)prop-2-enamide
CID 56573444

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide?
The IUPAC name of 3-(2,3-dichlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide (CID 66929003) is 3-(2,3-dichlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide?
The canonical SMILES for 3-(2,3-dichlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide is CC(F)(F)CCCCn1ccc(NC(=O)C=Cc2cccc(Cl)c2Cl)n1.
What is the InChIKey of 3-(2,3-dichlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide?
The InChIKey is PAQBDHPKDMCNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2F2N3O/c1-18(21,22)10-2-3-11-25-12-9-15(24-25)23-16(26)8-7-13-5-4-6-14(19)17(13)20/h4-9,12H,2-3,10-11H2,1H3,(H,23,24,26).
What are the key properties of 3-(2,3-dichlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide?
3-(2,3-dichlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide has a molecular weight of 402.27 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 66929003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).