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

C18H20ClF2N3O — CID 66929356

IUPAC(E)-3-(2-chlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide
SMILESCC(F)(F)CCCCn1ccc(NC(=O)/C=C/c2ccccc2Cl)n1
InChIInChI=1S/C18H20ClF2N3O/c1-18(20,21)11-4-5-12-24-13-10-16(23-24)22-17(25)9-8-14-6-2-3-7-15(14)19/h2-3,6-10,13H,4-5,11-12H2,1H3,(H,22,23,25)/b9-8+
InChIKeyHCKREGINNZNOIP-CMDGGOBGSA-N
MW367.83 g/mol
LogP5.01
Rot. Bonds8

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

(E)-3-(2-chlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide (PubChem CID 66929356) has the molecular formula C18H20ClF2N3O and a molecular weight of 367.83 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide
PubChem CID66929356
Molecular FormulaC18H20ClF2N3O
Molecular Weight367.83 g/mol
Exact Mass367.13
IUPAC Name(E)-3-(2-chlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide
SMILESCC(F)(F)CCCCn1ccc(NC(=O)/C=C/c2ccccc2Cl)n1
InChIInChI=1S/C18H20ClF2N3O/c1-18(20,21)11-4-5-12-24-13-10-16(23-24)22-17(25)9-8-14-6-2-3-7-15(14)19/h2-3,6-10,13H,4-5,11-12H2,1H3,(H,22,23,25)/b9-8+
InChIKeyHCKREGINNZNOIP-CMDGGOBGSA-N
XLogP5.01
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.83
LogP ≤ 55.01
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

3-(2,3-dichlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide
CID 66929003
3-(2-chlorophenyl)-N-[1-(5-oxohexyl)pyrazol-3-yl]prop-2-enamide
CID 66929654
N-[1-(5,5-difluorohexyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enamide
CID 66929176
(E)-3-(2-chlorophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 19406967
(E)-3-(2-chlorophenyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 19283652
(E)-3-(2-chloro-4-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-3-yl]prop-2-enamide
CID 66928913
(2-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate
CID 66928021
3-(2-chlorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide
CID 66928257
(E)-3-(2-chlorophenyl)-N-[6-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-2-pyridinyl]prop-2-enamide
CID 6025623
(E)-3-(2-chlorophenyl)-N-[3-(4-methylpyrazol-1-yl)propyl]prop-2-enamide
CID 19327940
(E)-3-(2-chlorophenyl)-N-[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6258276
(E)-3-(2-chlorophenyl)-N-[(1-ethylpyrazol-3-yl)methyl]prop-2-enamide
CID 19331002

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide (CID 66929356) is (E)-3-(2-chlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide is CC(F)(F)CCCCn1ccc(NC(=O)/C=C/c2ccccc2Cl)n1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide?
The InChIKey is HCKREGINNZNOIP-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H20ClF2N3O/c1-18(20,21)11-4-5-12-24-13-10-16(23-24)22-17(25)9-8-14-6-2-3-7-15(14)19/h2-3,6-10,13H,4-5,11-12H2,1H3,(H,22,23,25)/b9-8+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide has a molecular weight of 367.83 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 66929356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).