(E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

C29H24Cl2FN3O3S — CID 18879909

IUPAC(E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)N(Cc1ccc(Cl)cc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C29H24Cl2FN3O3S/c30-23-10-6-21(27(31)16-23)17-34(26-14-15-39(37,38)19-26)28(36)13-9-22-18-35(25-4-2-1-3-5-25)33-29(22)20-7-11-24(32)12-8-20/h1-13,16,18,26H,14-15,17,19H2/b13-9+
InChIKeyQDYFMODYSUFXHX-UKTHLTGXSA-N
MW584.50 g/mol
LogP6.21
Rot. Bonds7

About (E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

(E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 18879909) has the molecular formula C29H24Cl2FN3O3S and a molecular weight of 584.50 g/mol. Its IUPAC name is (E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
PubChem CID18879909
Molecular FormulaC29H24Cl2FN3O3S
Molecular Weight584.50 g/mol
Exact Mass583.09
IUPAC Name(E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)N(Cc1ccc(Cl)cc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C29H24Cl2FN3O3S/c30-23-10-6-21(27(31)16-23)17-34(26-14-15-39(37,38)19-26)28(36)13-9-22-18-35(25-4-2-1-3-5-25)33-29(22)20-7-11-24(32)12-8-20/h1-13,16,18,26H,14-15,17,19H2/b13-9+
InChIKeyQDYFMODYSUFXHX-UKTHLTGXSA-N
XLogP6.21
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.50
LogP ≤ 56.21
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-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
CID 42893938
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-(4-methylphenyl)prop-2-enamide
CID 18879818
(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
N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)naphthalene-1-carboxamide
CID 17014011
1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 2901779
(E)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 56547615
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2360671
(E)-3-(2,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylprop-2-enamide
CID 42929616
3-chloro-N-[(2,4-dichlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 35125691
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9227007
(E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]prop-2-enamide
CID 6579263

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (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) is (E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)N(Cc1ccc(Cl)cc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of (E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The InChIKey is QDYFMODYSUFXHX-UKTHLTGXSA-N. The full InChI is InChI=1S/C29H24Cl2FN3O3S/c30-23-10-6-21(27(31)16-23)17-34(26-14-15-39(37,38)19-26)28(36)13-9-22-18-35(25-4-2-1-3-5-25)33-29(22)20-7-11-24(32)12-8-20/h1-13,16,18,26H,14-15,17,19H2/b13-9+.
What are the key properties of (E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
(E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 584.50 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 18879909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).