1-(4-tert-butylphenyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide

C21H24N4O3S — CID 44610682

IUPAC1-(4-tert-butylphenyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide
SMILESCC(C)(C)c1ccc(-n2cc(C(N)=O)c(Nc3ccc(S(C)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C21H24N4O3S/c1-21(2,3)14-5-9-16(10-6-14)25-13-18(19(22)26)20(24-25)23-15-7-11-17(12-8-15)29(4,27)28/h5-13H,1-4H3,(H2,22,26)(H,23,24)
InChIKeyHXXDRGJKPFASFH-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.42
Rot. Bonds5

About 1-(4-tert-butylphenyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide

1-(4-tert-butylphenyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide (PubChem CID 44610682) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide
PubChem CID44610682
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name1-(4-tert-butylphenyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide
SMILESCC(C)(C)c1ccc(-n2cc(C(N)=O)c(Nc3ccc(S(C)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C21H24N4O3S/c1-21(2,3)14-5-9-16(10-6-14)25-13-18(19(22)26)20(24-25)23-15-7-11-17(12-8-15)29(4,27)28/h5-13H,1-4H3,(H2,22,26)(H,23,24)
InChIKeyHXXDRGJKPFASFH-UHFFFAOYSA-N
XLogP3.42
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide (CID 44610682) is 1-(4-tert-butylphenyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide is CC(C)(C)c1ccc(-n2cc(C(N)=O)c(Nc3ccc(S(C)(=O)=O)cc3)n2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide?
The InChIKey is HXXDRGJKPFASFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-21(2,3)14-5-9-16(10-6-14)25-13-18(19(22)26)20(24-25)23-15-7-11-17(12-8-15)29(4,27)28/h5-13H,1-4H3,(H2,22,26)(H,23,24).
What are the key properties of 1-(4-tert-butylphenyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide?
1-(4-tert-butylphenyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide has a molecular weight of 412.52 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 44610682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).