3-butyl-N-[2-(tert-butylsulfamoyl)phenyl]-1-(3-cyanophenyl)pyrazole-5-carboxamide

C25H29N5O3S — CID 10814550

IUPAC3-butyl-N-[2-(tert-butylsulfamoyl)phenyl]-1-(3-cyanophenyl)pyrazole-5-carboxamide
SMILESCCCCc1cc(C(=O)Nc2ccccc2S(=O)(=O)NC(C)(C)C)n(-c2cccc(C#N)c2)n1
InChIInChI=1S/C25H29N5O3S/c1-5-6-11-19-16-22(30(28-19)20-12-9-10-18(15-20)17-26)24(31)27-21-13-7-8-14-23(21)34(32,33)29-25(2,3)4/h7-10,12-16,29H,5-6,11H2,1-4H3,(H,27,31)
InChIKeyBSWSXKIHHFHDFH-UHFFFAOYSA-N
MW479.61 g/mol
LogP4.42
Rot. Bonds8

About 3-butyl-N-[2-(tert-butylsulfamoyl)phenyl]-1-(3-cyanophenyl)pyrazole-5-carboxamide

3-butyl-N-[2-(tert-butylsulfamoyl)phenyl]-1-(3-cyanophenyl)pyrazole-5-carboxamide (PubChem CID 10814550) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 3-butyl-N-[2-(tert-butylsulfamoyl)phenyl]-1-(3-cyanophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-butyl-N-[2-(tert-butylsulfamoyl)phenyl]-1-(3-cyanophenyl)pyrazole-5-carboxamide
PubChem CID10814550
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name3-butyl-N-[2-(tert-butylsulfamoyl)phenyl]-1-(3-cyanophenyl)pyrazole-5-carboxamide
SMILESCCCCc1cc(C(=O)Nc2ccccc2S(=O)(=O)NC(C)(C)C)n(-c2cccc(C#N)c2)n1
InChIInChI=1S/C25H29N5O3S/c1-5-6-11-19-16-22(30(28-19)20-12-9-10-18(15-20)17-26)24(31)27-21-13-7-8-14-23(21)34(32,33)29-25(2,3)4/h7-10,12-16,29H,5-6,11H2,1-4H3,(H,27,31)
InChIKeyBSWSXKIHHFHDFH-UHFFFAOYSA-N
XLogP4.42
TPSA116.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 9869498
1-[3-(aminomethyl)phenyl]-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 10769476
1-(3-cyanophenyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 10790019
1-(2-aminophenyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 10906426
1-(3-aminophenyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 11048586
1-(3-carbamoylphenyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 11049038
1-[3-(dihydroxyboranyl)phenyl]-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 11826875
2-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 10505288
3-methyl-1-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 9824122
Pyrazole-based inhibitor, 24d
CID 11027375
N-[(1R)-1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 138756828
2-(3-Aminomethyl-phenyl)-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid (2''-sulfamoyl-biphenyl-4-yl)-amide
CID 9812184

Frequently Asked Questions

What is the IUPAC name of 3-butyl-N-[2-(tert-butylsulfamoyl)phenyl]-1-(3-cyanophenyl)pyrazole-5-carboxamide?
The IUPAC name of 3-butyl-N-[2-(tert-butylsulfamoyl)phenyl]-1-(3-cyanophenyl)pyrazole-5-carboxamide (CID 10814550) is 3-butyl-N-[2-(tert-butylsulfamoyl)phenyl]-1-(3-cyanophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-butyl-N-[2-(tert-butylsulfamoyl)phenyl]-1-(3-cyanophenyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-butyl-N-[2-(tert-butylsulfamoyl)phenyl]-1-(3-cyanophenyl)pyrazole-5-carboxamide is CCCCc1cc(C(=O)Nc2ccccc2S(=O)(=O)NC(C)(C)C)n(-c2cccc(C#N)c2)n1.
What is the InChIKey of 3-butyl-N-[2-(tert-butylsulfamoyl)phenyl]-1-(3-cyanophenyl)pyrazole-5-carboxamide?
The InChIKey is BSWSXKIHHFHDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-5-6-11-19-16-22(30(28-19)20-12-9-10-18(15-20)17-26)24(31)27-21-13-7-8-14-23(21)34(32,33)29-25(2,3)4/h7-10,12-16,29H,5-6,11H2,1-4H3,(H,27,31).
What are the key properties of 3-butyl-N-[2-(tert-butylsulfamoyl)phenyl]-1-(3-cyanophenyl)pyrazole-5-carboxamide?
3-butyl-N-[2-(tert-butylsulfamoyl)phenyl]-1-(3-cyanophenyl)pyrazole-5-carboxamide has a molecular weight of 479.61 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-N-[2-(tert-butylsulfamoyl)phenyl]-1-(3-cyanophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 10814550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).