(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide

C23H22ClN3O3S — CID 42893938

IUPAC(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H22ClN3O3S/c1-26(21-13-14-31(29,30)16-21)22(28)12-9-18-15-27(20-5-3-2-4-6-20)25-23(18)17-7-10-19(24)11-8-17/h2-12,15,21H,13-14,16H2,1H3/b12-9+
InChIKeyNGQNDUMWHWTPJO-FMIVXFBMSA-N
MW455.97 g/mol
LogP3.85
Rot. Bonds5

About (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide

(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide (PubChem CID 42893938) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
PubChem CID42893938
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC Name(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H22ClN3O3S/c1-26(21-13-14-31(29,30)16-21)22(28)12-9-18-15-27(20-5-3-2-4-6-20)25-23(18)17-7-10-19(24)11-8-17/h2-12,15,21H,13-14,16H2,1H3/b12-9+
InChIKeyNGQNDUMWHWTPJO-FMIVXFBMSA-N
XLogP3.85
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-diphenylpyrazol-4-yl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 9167966
N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[(4-ethylphenyl)methyl]prop-2-enamide
CID 3370950
(E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 18879909
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9227007
(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylprop-2-enamide
CID 6594755
(E)-N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]prop-2-enamide
CID 19244285
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 2343217
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide
CID 2120722
(3S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 39996038
N-cyclohexyl-N-methyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 4784426
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one
CID 2299076
1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 2901779

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide (CID 42893938) is (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide is CN(C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide?
The InChIKey is NGQNDUMWHWTPJO-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-26(21-13-14-31(29,30)16-21)22(28)12-9-18-15-27(20-5-3-2-4-6-20)25-23(18)17-7-10-19(24)11-8-17/h2-12,15,21H,13-14,16H2,1H3/b12-9+.
What are the key properties of (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide?
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide has a molecular weight of 455.97 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide is sourced from PubChem (CID 42893938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).