1-butyl-3-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea

C17H22N4O4S — CID 13224089

IUPAC1-butyl-3-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(C(=O)n2nc(C)cc2C)cc1
InChIInChI=1S/C17H22N4O4S/c1-4-5-10-18-17(23)20-26(24,25)15-8-6-14(7-9-15)16(22)21-13(3)11-12(2)19-21/h6-9,11H,4-5,10H2,1-3H3,(H2,18,20,23)
InChIKeyKRXPMENIMJWCML-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.98
Rot. Bonds6

About 1-butyl-3-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea

1-butyl-3-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea (PubChem CID 13224089) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 1-butyl-3-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-butyl-3-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea
PubChem CID13224089
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name1-butyl-3-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(C(=O)n2nc(C)cc2C)cc1
InChIInChI=1S/C17H22N4O4S/c1-4-5-10-18-17(23)20-26(24,25)15-8-6-14(7-9-15)16(22)21-13(3)11-12(2)19-21/h6-9,11H,4-5,10H2,1-3H3,(H2,18,20,23)
InChIKeyKRXPMENIMJWCML-UHFFFAOYSA-N
XLogP1.98
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 138756828
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CID 894979
N-butan-2-yl-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide
CID 57399910
3-methyl-5-[(4-methylphenyl)sulfonylamino]-N-pentan-3-yl-1-phenylpyrazole-4-carboxamide
CID 57401682
4-[(diethylamino)sulfonyl]-N-[1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl]benzamide
CID 135731907
(3,5-dimethyl-1H-pyrazol-1-yl)(4-(pyrrolidin-1-ylsulfonyl)phenyl)methanone
CID 975014
4-({3-[(3,5-dimethyl-1H-pyrazol-1-yl)carbonyl]phenyl}sulfonyl)morpholine
CID 1526370
4-(3,5-dimethylpyrazol-1-yl)-N-[4-(dimethylsulfamoyl)phenyl]benzamide
CID 2109137
(3,5-Dimethylpyrazol-1-yl)-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 2130720
N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)-4-oxobutyl]-N,4-dimethylbenzenesulfonamide
CID 2200267
N-[4-(acetylsulfamoyl)phenyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 2354077
3,5-Dimethylpyrazolyl 4-{[(oxolan-2-ylmethyl)amino]sulfonyl}phenyl ketone
CID 2946188

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea?
The IUPAC name of 1-butyl-3-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea (CID 13224089) is 1-butyl-3-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea.
What is the SMILES notation for 1-butyl-3-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea?
The canonical SMILES for 1-butyl-3-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea is CCCCNC(=O)NS(=O)(=O)c1ccc(C(=O)n2nc(C)cc2C)cc1.
What is the InChIKey of 1-butyl-3-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea?
The InChIKey is KRXPMENIMJWCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-4-5-10-18-17(23)20-26(24,25)15-8-6-14(7-9-15)16(22)21-13(3)11-12(2)19-21/h6-9,11H,4-5,10H2,1-3H3,(H2,18,20,23).
What are the key properties of 1-butyl-3-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea?
1-butyl-3-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea has a molecular weight of 378.45 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea is sourced from PubChem (CID 13224089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).