N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(prop-2-ynylsulfamoyl)benzamide

C21H20N4O4S — CID 33313715

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C21H20N4O4S/c1-4-14-22-30(28,29)18-12-10-16(11-13-18)20(26)23-19-15(2)24(3)25(21(19)27)17-8-6-5-7-9-17/h1,5-13,22H,14H2,2-3H3,(H,23,26)
InChIKeyAPNUCUAZHAOYDK-UHFFFAOYSA-N
MW424.48 g/mol
LogP1.65
Rot. Bonds6

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(prop-2-ynylsulfamoyl)benzamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(prop-2-ynylsulfamoyl)benzamide (PubChem CID 33313715) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(prop-2-ynylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(prop-2-ynylsulfamoyl)benzamide
PubChem CID33313715
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C21H20N4O4S/c1-4-14-22-30(28,29)18-12-10-16(11-13-18)20(26)23-19-15(2)24(3)25(21(19)27)17-8-6-5-7-9-17/h1,5-13,22H,14H2,2-3H3,(H,23,26)
InChIKeyAPNUCUAZHAOYDK-UHFFFAOYSA-N
XLogP1.65
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclopropylsulfamoyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 30683562
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-phenylbenzamide
CID 24643280
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
N-(2-chlorophenyl)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzamide
CID 26574997
methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]benzoate
CID 26908983
4-[benzenesulfonyl(methyl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 1107853
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-formylpiperazin-1-yl)sulfonylbenzamide
CID 19258218
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-(3-methyl-2-pyridinyl)benzamide
CID 24687384
4-[cyclohexyl(methyl)sulfamoyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 60617104
3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 789711
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(morpholin-4-ylsulfonylmethyl)benzamide
CID 53285976
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[(2-methylimidazol-1-yl)methyl]benzamide
CID 43922007

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(prop-2-ynylsulfamoyl)benzamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(prop-2-ynylsulfamoyl)benzamide (CID 33313715) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(prop-2-ynylsulfamoyl)benzamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(prop-2-ynylsulfamoyl)benzamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(prop-2-ynylsulfamoyl)benzamide is C#CCNS(=O)(=O)c1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(prop-2-ynylsulfamoyl)benzamide?
The InChIKey is APNUCUAZHAOYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-4-14-22-30(28,29)18-12-10-16(11-13-18)20(26)23-19-15(2)24(3)25(21(19)27)17-8-6-5-7-9-17/h1,5-13,22H,14H2,2-3H3,(H,23,26).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(prop-2-ynylsulfamoyl)benzamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(prop-2-ynylsulfamoyl)benzamide has a molecular weight of 424.48 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(prop-2-ynylsulfamoyl)benzamide is sourced from PubChem (CID 33313715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).