[3,5-bis(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl] hydrogen carbonate

C22H15Cl2N3O5S — CID 70280192

IUPAC[3,5-bis(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl] hydrogen carbonate
SMILESNS(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)cc3)c(OC(=O)O)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H15Cl2N3O5S/c23-15-5-1-13(2-6-15)19-21(32-22(28)29)20(14-3-7-16(24)8-4-14)27(26-19)17-9-11-18(12-10-17)33(25,30)31/h1-12H,(H,28,29)(H2,25,30,31)
InChIKeyQAERRMWRDBCPMH-UHFFFAOYSA-N
MW504.35 g/mol
LogP5.22
Rot. Bonds5

About [3,5-bis(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl] hydrogen carbonate

[3,5-bis(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl] hydrogen carbonate (PubChem CID 70280192) has the molecular formula C22H15Cl2N3O5S and a molecular weight of 504.35 g/mol. Its IUPAC name is [3,5-bis(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3,5-bis(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl] hydrogen carbonate
PubChem CID70280192
Molecular FormulaC22H15Cl2N3O5S
Molecular Weight504.35 g/mol
Exact Mass503.01
IUPAC Name[3,5-bis(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl] hydrogen carbonate
SMILESNS(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)cc3)c(OC(=O)O)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H15Cl2N3O5S/c23-15-5-1-13(2-6-15)19-21(32-22(28)29)20(14-3-7-16(24)8-4-14)27(26-19)17-9-11-18(12-10-17)33(25,30)31/h1-12H,(H,28,29)(H2,25,30,31)
InChIKeyQAERRMWRDBCPMH-UHFFFAOYSA-N
XLogP5.22
TPSA124.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.35
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-chloro-3,5-bis(4-chlorophenyl)pyrazol-1-yl]benzenesulfonamide
CID 54241160
methyl 4-chloro-5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 10717305
4-[4-bromo-5-(4-chlorophenyl)-3-methylpyrazol-1-yl]benzenesulfonamide
CID 23209697
3-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carboxylic acid
CID 52916544
3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-amine
CID 54227856
1-[3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethanone
CID 54443701
2-[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]acetic acid
CID 12052546
1,5-bis(4-chlorophenyl)-4-methoxypyrazole-3-carboxylic acid
CID 66862655
4-[5-(4-chlorophenyl)triazol-1-yl]benzenesulfonamide
CID 2308529
2-[[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]acetic acid
CID 10003065
4-[1-(4-chlorophenyl)-3-(cyclopentanecarbonyl)pyrazol-5-yl]benzenesulfonamide
CID 162668569
4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)pyrazole-1-carboxamide
CID 173275535

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl] hydrogen carbonate?
The IUPAC name of [3,5-bis(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl] hydrogen carbonate (CID 70280192) is [3,5-bis(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl] hydrogen carbonate.
What is the SMILES notation for [3,5-bis(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl] hydrogen carbonate?
The canonical SMILES for [3,5-bis(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl] hydrogen carbonate is NS(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)cc3)c(OC(=O)O)c2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of [3,5-bis(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl] hydrogen carbonate?
The InChIKey is QAERRMWRDBCPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3O5S/c23-15-5-1-13(2-6-15)19-21(32-22(28)29)20(14-3-7-16(24)8-4-14)27(26-19)17-9-11-18(12-10-17)33(25,30)31/h1-12H,(H,28,29)(H2,25,30,31).
What are the key properties of [3,5-bis(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl] hydrogen carbonate?
[3,5-bis(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl] hydrogen carbonate has a molecular weight of 504.35 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 70280192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).