3-[[(4-phenylphenyl)methylamino]carbamoyl]-N-(2-sulfamoylethyl)-1H-pyrazole-5-carboxamide

C20H22N6O4S — CID 141333418

IUPAC3-[[(4-phenylphenyl)methylamino]carbamoyl]-N-(2-sulfamoylethyl)-1H-pyrazole-5-carboxamide
SMILESNS(=O)(=O)CCNC(=O)c1cc(C(=O)NNCc2ccc(-c3ccccc3)cc2)n[nH]1
InChIInChI=1S/C20H22N6O4S/c21-31(29,30)11-10-22-19(27)17-12-18(25-24-17)20(28)26-23-13-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,12,23H,10-11,13H2,(H,22,27)(H,24,25)(H,26,28)(H2,21,29,30)
InChIKeyKVSRCKHRTGPRMI-UHFFFAOYSA-N
MW442.50 g/mol
LogP0.53
Rot. Bonds9

About 3-[[(4-phenylphenyl)methylamino]carbamoyl]-N-(2-sulfamoylethyl)-1H-pyrazole-5-carboxamide

3-[[(4-phenylphenyl)methylamino]carbamoyl]-N-(2-sulfamoylethyl)-1H-pyrazole-5-carboxamide (PubChem CID 141333418) has the molecular formula C20H22N6O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is 3-[[(4-phenylphenyl)methylamino]carbamoyl]-N-(2-sulfamoylethyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[[(4-phenylphenyl)methylamino]carbamoyl]-N-(2-sulfamoylethyl)-1H-pyrazole-5-carboxamide
PubChem CID141333418
Molecular FormulaC20H22N6O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Name3-[[(4-phenylphenyl)methylamino]carbamoyl]-N-(2-sulfamoylethyl)-1H-pyrazole-5-carboxamide
SMILESNS(=O)(=O)CCNC(=O)c1cc(C(=O)NNCc2ccc(-c3ccccc3)cc2)n[nH]1
InChIInChI=1S/C20H22N6O4S/c21-31(29,30)11-10-22-19(27)17-12-18(25-24-17)20(28)26-23-13-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,12,23H,10-11,13H2,(H,22,27)(H,24,25)(H,26,28)(H2,21,29,30)
InChIKeyKVSRCKHRTGPRMI-UHFFFAOYSA-N
XLogP0.53
TPSA159.07 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 50.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4-phenylphenyl)methylamino]carbamoyl]-N-(2-sulfamoylethyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[[(4-phenylphenyl)methylamino]carbamoyl]-N-(2-sulfamoylethyl)-1H-pyrazole-5-carboxamide (CID 141333418) is 3-[[(4-phenylphenyl)methylamino]carbamoyl]-N-(2-sulfamoylethyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[[(4-phenylphenyl)methylamino]carbamoyl]-N-(2-sulfamoylethyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[[(4-phenylphenyl)methylamino]carbamoyl]-N-(2-sulfamoylethyl)-1H-pyrazole-5-carboxamide is NS(=O)(=O)CCNC(=O)c1cc(C(=O)NNCc2ccc(-c3ccccc3)cc2)n[nH]1.
What is the InChIKey of 3-[[(4-phenylphenyl)methylamino]carbamoyl]-N-(2-sulfamoylethyl)-1H-pyrazole-5-carboxamide?
The InChIKey is KVSRCKHRTGPRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4S/c21-31(29,30)11-10-22-19(27)17-12-18(25-24-17)20(28)26-23-13-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,12,23H,10-11,13H2,(H,22,27)(H,24,25)(H,26,28)(H2,21,29,30).
What are the key properties of 3-[[(4-phenylphenyl)methylamino]carbamoyl]-N-(2-sulfamoylethyl)-1H-pyrazole-5-carboxamide?
3-[[(4-phenylphenyl)methylamino]carbamoyl]-N-(2-sulfamoylethyl)-1H-pyrazole-5-carboxamide has a molecular weight of 442.50 g/mol, XLogP of 0.53, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-phenylphenyl)methylamino]carbamoyl]-N-(2-sulfamoylethyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 141333418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).