(E)-2-cyano-N-(3,5-dichlorophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide

C19H12Cl2N4O — CID 9334323

IUPAC(E)-2-cyano-N-(3,5-dichlorophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESN#C/C(=C\c1cnn(-c2ccccc2)c1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H12Cl2N4O/c20-15-7-16(21)9-17(8-15)24-19(26)14(10-22)6-13-11-23-25(12-13)18-4-2-1-3-5-18/h1-9,11-12H,(H,24,26)/b14-6+
InChIKeyIJSLLVMTXLFCKR-MKMNVTDBSA-N
MW383.24 g/mol
LogP4.72
Rot. Bonds4

About (E)-2-cyano-N-(3,5-dichlorophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide

(E)-2-cyano-N-(3,5-dichlorophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 9334323) has the molecular formula C19H12Cl2N4O and a molecular weight of 383.24 g/mol. Its IUPAC name is (E)-2-cyano-N-(3,5-dichlorophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3,5-dichlorophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID9334323
Molecular FormulaC19H12Cl2N4O
Molecular Weight383.24 g/mol
Exact Mass382.04
IUPAC Name(E)-2-cyano-N-(3,5-dichlorophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESN#C/C(=C\c1cnn(-c2ccccc2)c1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H12Cl2N4O/c20-15-7-16(21)9-17(8-15)24-19(26)14(10-22)6-13-11-23-25(12-13)18-4-2-1-3-5-18/h1-9,11-12H,(H,24,26)/b14-6+
InChIKeyIJSLLVMTXLFCKR-MKMNVTDBSA-N
XLogP4.72
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9334097
(E)-2-cyano-N-(3-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 27394923
(E)-2-cyano-N-(4-ethoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 27818474
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9030674
(E)-2-cyano-3-(1-phenylpyrazol-4-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 27395232
(E)-2-cyano-N-cyclopropyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9334050
(E)-3-(1-phenylpyrazol-4-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 9335058
3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide
CID 72685316
N-(3-chlorophenyl)-2-cyano-3-phenylprop-2-enamide
CID 3278531
(E)-2-(furan-2-carbonyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
CID 9336182
(E)-2-cyano-N-(3,5-dichlorophenyl)-3-thiophen-2-ylprop-2-enamide
CID 7912255
3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide
CID 3668085

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3,5-dichlorophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(3,5-dichlorophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide (CID 9334323) is (E)-2-cyano-N-(3,5-dichlorophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(3,5-dichlorophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3,5-dichlorophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide is N#C/C(=C\c1cnn(-c2ccccc2)c1)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of (E)-2-cyano-N-(3,5-dichlorophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is IJSLLVMTXLFCKR-MKMNVTDBSA-N. The full InChI is InChI=1S/C19H12Cl2N4O/c20-15-7-16(21)9-17(8-15)24-19(26)14(10-22)6-13-11-23-25(12-13)18-4-2-1-3-5-18/h1-9,11-12H,(H,24,26)/b14-6+.
What are the key properties of (E)-2-cyano-N-(3,5-dichlorophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
(E)-2-cyano-N-(3,5-dichlorophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 383.24 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(3,5-dichlorophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 9334323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).