(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide

C25H21ClN6O — CID 34258914

IUPAC(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide
SMILESN#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)NCCCn1ccnc1
InChIInChI=1S/C25H21ClN6O/c26-22-9-7-19(8-10-22)24-21(17-32(30-24)23-5-2-1-3-6-23)15-20(16-27)25(33)29-11-4-13-31-14-12-28-18-31/h1-3,5-10,12,14-15,17-18H,4,11,13H2,(H,29,33)/b20-15+
InChIKeyKGDKHCUPAIYJNL-HMMYKYKNSA-N
MW456.94 g/mol
LogP4.50
Rot. Bonds8

About (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide

(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide (PubChem CID 34258914) has the molecular formula C25H21ClN6O and a molecular weight of 456.94 g/mol. Its IUPAC name is (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide
PubChem CID34258914
Molecular FormulaC25H21ClN6O
Molecular Weight456.94 g/mol
Exact Mass456.15
IUPAC Name(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide
SMILESN#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)NCCCn1ccnc1
InChIInChI=1S/C25H21ClN6O/c26-22-9-7-19(8-10-22)24-21(17-32(30-24)23-5-2-1-3-6-23)15-20(16-27)25(33)29-11-4-13-31-14-12-28-18-31/h1-3,5-10,12,14-15,17-18H,4,11,13H2,(H,29,33)/b20-15+
InChIKeyKGDKHCUPAIYJNL-HMMYKYKNSA-N
XLogP4.50
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.94
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 34055635
3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 4700507
2-cyano-N-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide
CID 3693505
2-cyano-N-(3-imidazol-1-ylpropyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 4700609
2-cyano-N-(3-imidazol-1-ylpropyl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
CID 4700802
(E)-2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 6193445
2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 4701045
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 17384833
2-cyano-N-(3-methoxypropyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 4082942
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27527072
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 44885504
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cycloheptylprop-2-enamide
CID 17384819

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide (CID 34258914) is (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide is N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)NCCCn1ccnc1.
What is the InChIKey of (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide?
The InChIKey is KGDKHCUPAIYJNL-HMMYKYKNSA-N. The full InChI is InChI=1S/C25H21ClN6O/c26-22-9-7-19(8-10-22)24-21(17-32(30-24)23-5-2-1-3-6-23)15-20(16-27)25(33)29-11-4-13-31-14-12-28-18-31/h1-3,5-10,12,14-15,17-18H,4,11,13H2,(H,29,33)/b20-15+.
What are the key properties of (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide?
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide has a molecular weight of 456.94 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide is sourced from PubChem (CID 34258914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).