1-benzyl-3-tert-butyl-N-(3-sulfamoylphenyl)pyrazole-5-carboxamide

C21H24N4O3S — CID 2812922

IUPAC1-benzyl-3-tert-butyl-N-(3-sulfamoylphenyl)pyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)Nc2cccc(S(N)(=O)=O)c2)n(Cc2ccccc2)n1
InChIInChI=1S/C21H24N4O3S/c1-21(2,3)19-13-18(25(24-19)14-15-8-5-4-6-9-15)20(26)23-16-10-7-11-17(12-16)29(22,27)28/h4-13H,14H2,1-3H3,(H,23,26)(H2,22,27,28)
InChIKeyDBMVDPKUTSNRBM-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.13
Rot. Bonds5

About 1-benzyl-3-tert-butyl-N-(3-sulfamoylphenyl)pyrazole-5-carboxamide

1-benzyl-3-tert-butyl-N-(3-sulfamoylphenyl)pyrazole-5-carboxamide (PubChem CID 2812922) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 1-benzyl-3-tert-butyl-N-(3-sulfamoylphenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-3-tert-butyl-N-(3-sulfamoylphenyl)pyrazole-5-carboxamide
PubChem CID2812922
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name1-benzyl-3-tert-butyl-N-(3-sulfamoylphenyl)pyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)Nc2cccc(S(N)(=O)=O)c2)n(Cc2ccccc2)n1
InChIInChI=1S/C21H24N4O3S/c1-21(2,3)19-13-18(25(24-19)14-15-8-5-4-6-9-15)20(26)23-16-10-7-11-17(12-16)29(22,27)28/h4-13H,14H2,1-3H3,(H,23,26)(H2,22,27,28)
InChIKeyDBMVDPKUTSNRBM-UHFFFAOYSA-N
XLogP3.13
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-tert-butyl-N-(3-sulfamoylphenyl)pyrazole-5-carboxamide?
The IUPAC name of 1-benzyl-3-tert-butyl-N-(3-sulfamoylphenyl)pyrazole-5-carboxamide (CID 2812922) is 1-benzyl-3-tert-butyl-N-(3-sulfamoylphenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-benzyl-3-tert-butyl-N-(3-sulfamoylphenyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-benzyl-3-tert-butyl-N-(3-sulfamoylphenyl)pyrazole-5-carboxamide is CC(C)(C)c1cc(C(=O)Nc2cccc(S(N)(=O)=O)c2)n(Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-3-tert-butyl-N-(3-sulfamoylphenyl)pyrazole-5-carboxamide?
The InChIKey is DBMVDPKUTSNRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-21(2,3)19-13-18(25(24-19)14-15-8-5-4-6-9-15)20(26)23-16-10-7-11-17(12-16)29(22,27)28/h4-13H,14H2,1-3H3,(H,23,26)(H2,22,27,28).
What are the key properties of 1-benzyl-3-tert-butyl-N-(3-sulfamoylphenyl)pyrazole-5-carboxamide?
1-benzyl-3-tert-butyl-N-(3-sulfamoylphenyl)pyrazole-5-carboxamide has a molecular weight of 412.52 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-tert-butyl-N-(3-sulfamoylphenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 2812922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).