[3-[4-(4-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]phenyl] N-hydroxy-N-methylcarbamodithioate

C24H21N3O3S3 — CID 22505428

IUPAC[3-[4-(4-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]phenyl] N-hydroxy-N-methylcarbamodithioate
SMILESCN(O)C(=S)Sc1cccc(-n2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)n2)c1
InChIInChI=1S/C24H21N3O3S3/c1-26(28)24(31)32-20-10-6-9-19(15-20)27-16-22(23(25-27)18-7-4-3-5-8-18)17-11-13-21(14-12-17)33(2,29)30/h3-16,28H,1-2H3
InChIKeyDXVCPCKCTYXGJE-UHFFFAOYSA-N
MW495.65 g/mol
LogP5.31
Rot. Bonds5

About [3-[4-(4-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]phenyl] N-hydroxy-N-methylcarbamodithioate

[3-[4-(4-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]phenyl] N-hydroxy-N-methylcarbamodithioate (PubChem CID 22505428) has the molecular formula C24H21N3O3S3 and a molecular weight of 495.65 g/mol. Its IUPAC name is [3-[4-(4-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]phenyl] N-hydroxy-N-methylcarbamodithioate.

Molecular Properties

Compound Name[3-[4-(4-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]phenyl] N-hydroxy-N-methylcarbamodithioate
PubChem CID22505428
Molecular FormulaC24H21N3O3S3
Molecular Weight495.65 g/mol
Exact Mass495.07
IUPAC Name[3-[4-(4-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]phenyl] N-hydroxy-N-methylcarbamodithioate
SMILESCN(O)C(=S)Sc1cccc(-n2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)n2)c1
InChIInChI=1S/C24H21N3O3S3/c1-26(28)24(31)32-20-10-6-9-19(15-20)27-16-22(23(25-27)18-7-4-3-5-8-18)17-11-13-21(14-12-17)33(2,29)30/h3-16,28H,1-2H3
InChIKeyDXVCPCKCTYXGJE-UHFFFAOYSA-N
XLogP5.31
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [3-[4-(4-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]phenyl] N-hydroxy-N-methylcarbamodithioate 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

3-(4-methylsulfonylphenyl)-1-phenylpyrazole-4-carboxylic acid
CID 166792125
1,3,4-triphenylpyrazole
CID 555882
2-[3-(4-methylsulfonylphenyl)-4-phenylpyrazol-1-yl]acetic acid
CID 18914548
3-[4-phenyl-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-ynyl N-hydroxy-N-methylcarbamodithioate
CID 22505671
3-[4-(4-methylsulfonylphenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate
CID 87973390
4-(3-methoxyphenyl)-1,3-diphenylpyrazole
CID 166447646
1-methyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazole
CID 19355257
4-(4-chlorophenyl)-N,N-dimethyl-3-(4-methylsulfonylphenyl)pyrazole-1-carboxamide
CID 173275801
(E)-3-(1,3-diphenylpyrazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 27334682
N-(3-fluoro-2-hydroxyphenyl)-3-(4-methylsulfonylphenyl)-1-phenylpyrazole-4-carboxamide
CID 166791968
3-(1,3-diphenylpyrazol-4-yl)pyridine
CID 166447662
2-(1,4-diphenylpyrazol-3-yl)benzenesulfonamide
CID 173207476

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]phenyl] N-hydroxy-N-methylcarbamodithioate?
The IUPAC name of [3-[4-(4-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]phenyl] N-hydroxy-N-methylcarbamodithioate (CID 22505428) is [3-[4-(4-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]phenyl] N-hydroxy-N-methylcarbamodithioate.
What is the SMILES notation for [3-[4-(4-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]phenyl] N-hydroxy-N-methylcarbamodithioate?
The canonical SMILES for [3-[4-(4-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]phenyl] N-hydroxy-N-methylcarbamodithioate is CN(O)C(=S)Sc1cccc(-n2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)n2)c1.
What is the InChIKey of [3-[4-(4-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]phenyl] N-hydroxy-N-methylcarbamodithioate?
The InChIKey is DXVCPCKCTYXGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S3/c1-26(28)24(31)32-20-10-6-9-19(15-20)27-16-22(23(25-27)18-7-4-3-5-8-18)17-11-13-21(14-12-17)33(2,29)30/h3-16,28H,1-2H3.
What are the key properties of [3-[4-(4-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]phenyl] N-hydroxy-N-methylcarbamodithioate?
[3-[4-(4-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]phenyl] N-hydroxy-N-methylcarbamodithioate has a molecular weight of 495.65 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]phenyl] N-hydroxy-N-methylcarbamodithioate is sourced from PubChem (CID 22505428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).