(3S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide

C22H22ClN3O3S — CID 39996038

IUPAC(3S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H22ClN3O3S/c1-25(22(27)17-11-12-30(28,29)15-17)13-18-14-26(20-5-3-2-4-6-20)24-21(18)16-7-9-19(23)10-8-16/h2-10,14,17H,11-13,15H2,1H3/t17-/m1/s1
InChIKeyYUOHOUTWMKDMRS-QGZVFWFLSA-N
MW443.96 g/mol
LogP3.59
Rot. Bonds5

About (3S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide

(3S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide (PubChem CID 39996038) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is (3S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
PubChem CID39996038
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name(3S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H22ClN3O3S/c1-25(22(27)17-11-12-30(28,29)15-17)13-18-14-26(20-5-3-2-4-6-20)24-21(18)16-7-9-19(23)10-8-16/h2-10,14,17H,11-13,15H2,1H3/t17-/m1/s1
InChIKeyYUOHOUTWMKDMRS-QGZVFWFLSA-N
XLogP3.59
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 43066223
2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41083283
(1R,2S,4S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98443190
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbut-2-enamide
CID 39736625
(3S)-N-methyl-1,1-dioxo-N-[(1-phenylpyrazol-4-yl)methyl]thiolane-3-carboxamide
CID 8962417
1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methyl-3-prop-2-ynylurea
CID 122132230
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbenzamide
CID 18205415
N-[2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-2-oxoethyl]benzamide
CID 24547321
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-methylbenzamide
CID 18209870
2-(4-acetamidophenyl)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylacetamide
CID 17439972
4-acetamido-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbenzamide
CID 39736620
1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methyl-3-(2-methylpropyl)urea
CID 122160112

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide (CID 39996038) is (3S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide is CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide?
The InChIKey is YUOHOUTWMKDMRS-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-25(22(27)17-11-12-30(28,29)15-17)13-18-14-26(20-5-3-2-4-6-20)24-21(18)16-7-9-19(23)10-8-16/h2-10,14,17H,11-13,15H2,1H3/t17-/m1/s1.
What are the key properties of (3S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide?
(3S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide has a molecular weight of 443.96 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 39996038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).