(E)-3-(4-chlorophenyl)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)prop-2-enamide

C22H18ClFN4O — CID 2356517

IUPAC(E)-3-(4-chlorophenyl)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)prop-2-enamide
SMILESCc1cc(NC(=O)/C(=C/c2ccc(Cl)cc2)c2ccc(F)cc2)n(CCC#N)n1
InChIInChI=1S/C22H18ClFN4O/c1-15-13-21(28(27-15)12-2-11-25)26-22(29)20(17-5-9-19(24)10-6-17)14-16-3-7-18(23)8-4-16/h3-10,13-14H,2,12H2,1H3,(H,26,29)/b20-14+
InChIKeyHRUNWTPRQVLCSU-XSFVSMFZSA-N
MW408.86 g/mol
LogP5.08
Rot. Bonds6

About (E)-3-(4-chlorophenyl)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)prop-2-enamide (PubChem CID 2356517) has the molecular formula C22H18ClFN4O and a molecular weight of 408.86 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)prop-2-enamide
PubChem CID2356517
Molecular FormulaC22H18ClFN4O
Molecular Weight408.86 g/mol
Exact Mass408.12
IUPAC Name(E)-3-(4-chlorophenyl)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)prop-2-enamide
SMILESCc1cc(NC(=O)/C(=C/c2ccc(Cl)cc2)c2ccc(F)cc2)n(CCC#N)n1
InChIInChI=1S/C22H18ClFN4O/c1-15-13-21(28(27-15)12-2-11-25)26-22(29)20(17-5-9-19(24)10-6-17)14-16-3-7-18(23)8-4-16/h3-10,13-14H,2,12H2,1H3,(H,26,29)/b20-14+
InChIKeyHRUNWTPRQVLCSU-XSFVSMFZSA-N
XLogP5.08
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.86
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 339736
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3-fluoro-N-[1-(4-fluorobenzyl)-3-methyl-1H-pyrazol-5-yl]benzamide
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CID 2320453
4-chloro-N-[4-(dimethylamino)-1-methyl-1H-indazol-3-yl]benzamide
CID 2813216
4-chloro-N-(4-chloro-1,3-dimethylpyrazol-5-yl)benzamide
CID 2818783
3-Chloro-N-(2,5-diphenyl-2H-pyrazol-3-yl)-benzamide
CID 11234162
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(4-chlorophenyl)acetamide
CID 11046825
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 118560401
[7-(3,4-Dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135528474

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)prop-2-enamide (CID 2356517) is (E)-3-(4-chlorophenyl)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)prop-2-enamide is Cc1cc(NC(=O)/C(=C/c2ccc(Cl)cc2)c2ccc(F)cc2)n(CCC#N)n1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)prop-2-enamide?
The InChIKey is HRUNWTPRQVLCSU-XSFVSMFZSA-N. The full InChI is InChI=1S/C22H18ClFN4O/c1-15-13-21(28(27-15)12-2-11-25)26-22(29)20(17-5-9-19(24)10-6-17)14-16-3-7-18(23)8-4-16/h3-10,13-14H,2,12H2,1H3,(H,26,29)/b20-14+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)prop-2-enamide has a molecular weight of 408.86 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 2356517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).