3-[4-phenyl-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-ynyl N-hydroxy-N-methylcarbamodithioate

C20H18N4O3S3 — CID 22505671

IUPAC3-[4-phenyl-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-ynyl N-hydroxy-N-methylcarbamodithioate
SMILESCN(O)C(=S)SCC#Cn1cc(-c2ccccc2)c(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C20H18N4O3S3/c1-23(25)20(28)29-13-5-12-24-14-18(15-6-3-2-4-7-15)19(22-24)16-8-10-17(11-9-16)30(21,26)27/h2-4,6-11,14,25H,13H2,1H3,(H2,21,26,27)
InChIKeyQEOVJAFHNHUSBT-UHFFFAOYSA-N
MW458.59 g/mol
LogP3.01
Rot. Bonds4

About 3-[4-phenyl-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-ynyl N-hydroxy-N-methylcarbamodithioate

3-[4-phenyl-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-ynyl N-hydroxy-N-methylcarbamodithioate (PubChem CID 22505671) has the molecular formula C20H18N4O3S3 and a molecular weight of 458.59 g/mol. Its IUPAC name is 3-[4-phenyl-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-ynyl N-hydroxy-N-methylcarbamodithioate.

Molecular Properties

Compound Name3-[4-phenyl-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-ynyl N-hydroxy-N-methylcarbamodithioate
PubChem CID22505671
Molecular FormulaC20H18N4O3S3
Molecular Weight458.59 g/mol
Exact Mass458.05
IUPAC Name3-[4-phenyl-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-ynyl N-hydroxy-N-methylcarbamodithioate
SMILESCN(O)C(=S)SCC#Cn1cc(-c2ccccc2)c(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C20H18N4O3S3/c1-23(25)20(28)29-13-5-12-24-14-18(15-6-3-2-4-7-15)19(22-24)16-8-10-17(11-9-16)30(21,26)27/h2-4,6-11,14,25H,13H2,1H3,(H2,21,26,27)
InChIKeyQEOVJAFHNHUSBT-UHFFFAOYSA-N
XLogP3.01
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 53.01
H-Bond Donors ≤ 52
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate
CID 87974182
[3-[4-(4-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]phenyl] N-hydroxy-N-methylcarbamodithioate
CID 22505428
4-(4-phenyl-1-prop-1-enylpyrazol-3-yl)benzenesulfonamide
CID 70188034
[4-(4-chlorophenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl N-hydroxy-N-methylcarbamodithioate
CID 22505336
4-(4-chlorophenyl)-N,N-dimethyl-3-(4-sulfamoylphenyl)pyrazole-1-carboxamide
CID 173275897
4-[1-ethyl-4-(4-methoxyphenyl)pyrazol-3-yl]benzenesulfonamide
CID 19355888
3-[5-(4-chlorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate
CID 87973347
2-[3-phenyl-4-(4-sulfamoylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121461673
2-[3-(4-methylsulfonylphenyl)-4-phenylpyrazol-1-yl]acetic acid
CID 18914548
3-[4-(4-methylsulfonylphenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate
CID 87973390
ethyl 2-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetate
CID 19355339
4-[1-(3-hydroxypropyl)-4-phenyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355617

Frequently Asked Questions

What is the IUPAC name of 3-[4-phenyl-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-ynyl N-hydroxy-N-methylcarbamodithioate?
The IUPAC name of 3-[4-phenyl-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-ynyl N-hydroxy-N-methylcarbamodithioate (CID 22505671) is 3-[4-phenyl-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-ynyl N-hydroxy-N-methylcarbamodithioate.
What is the SMILES notation for 3-[4-phenyl-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-ynyl N-hydroxy-N-methylcarbamodithioate?
The canonical SMILES for 3-[4-phenyl-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-ynyl N-hydroxy-N-methylcarbamodithioate is CN(O)C(=S)SCC#Cn1cc(-c2ccccc2)c(-c2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of 3-[4-phenyl-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-ynyl N-hydroxy-N-methylcarbamodithioate?
The InChIKey is QEOVJAFHNHUSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S3/c1-23(25)20(28)29-13-5-12-24-14-18(15-6-3-2-4-7-15)19(22-24)16-8-10-17(11-9-16)30(21,26)27/h2-4,6-11,14,25H,13H2,1H3,(H2,21,26,27).
What are the key properties of 3-[4-phenyl-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-ynyl N-hydroxy-N-methylcarbamodithioate?
3-[4-phenyl-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-ynyl N-hydroxy-N-methylcarbamodithioate has a molecular weight of 458.59 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-phenyl-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-ynyl N-hydroxy-N-methylcarbamodithioate is sourced from PubChem (CID 22505671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).