(E)-3-(3,4-dichlorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide

C15H15Cl2N3O — CID 78772179

IUPAC(E)-3-(3,4-dichlorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide
SMILESCC(C)n1nccc1NC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H15Cl2N3O/c1-10(2)20-14(7-8-18-20)19-15(21)6-4-11-3-5-12(16)13(17)9-11/h3-10H,1-2H3,(H,19,21)/b6-4+
InChIKeyUXECIHHCBDXJLH-GQCTYLIASA-N
MW324.21 g/mol
LogP4.42
Rot. Bonds4

About (E)-3-(3,4-dichlorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide (PubChem CID 78772179) has the molecular formula C15H15Cl2N3O and a molecular weight of 324.21 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide
PubChem CID78772179
Molecular FormulaC15H15Cl2N3O
Molecular Weight324.21 g/mol
Exact Mass323.06
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide
SMILESCC(C)n1nccc1NC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H15Cl2N3O/c1-10(2)20-14(7-8-18-20)19-15(21)6-4-11-3-5-12(16)13(17)9-11/h3-10H,1-2H3,(H,19,21)/b6-4+
InChIKeyUXECIHHCBDXJLH-GQCTYLIASA-N
XLogP4.42
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dichlorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 47097280
3-(3,4-dichlorophenyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)prop-2-enamide
CID 1221544
3-(3,4-dichlorophenyl)-N-pyridin-4-ylprop-2-enamide
CID 3485585
(E)-3-(3,4-dichlorophenyl)-N-[2-(oxolan-3-ylmethyl)pyrazol-3-yl]prop-2-enamide
CID 75364473
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7867871
3-(3,4-dichlorophenyl)-N-[3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4675079
(E)-N-[(2S)-butan-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 896104
N-(5-acetamido-2-chlorophenyl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 75842434
(E)-3-(3,4-dichlorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115884397
2-(3,4-dichlorophenoxy)-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 39063528
3-(3,4-dichlorophenyl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 2932282
(E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one
CID 6284815

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide (CID 78772179) is (E)-3-(3,4-dichlorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide is CC(C)n1nccc1NC(=O)/C=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide?
The InChIKey is UXECIHHCBDXJLH-GQCTYLIASA-N. The full InChI is InChI=1S/C15H15Cl2N3O/c1-10(2)20-14(7-8-18-20)19-15(21)6-4-11-3-5-12(16)13(17)9-11/h3-10H,1-2H3,(H,19,21)/b6-4+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide has a molecular weight of 324.21 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide is sourced from PubChem (CID 78772179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).