1-methyl-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-4-nitropyrazole-5-carboxamide

C18H17N5O5S — CID 19579467

IUPAC1-methyl-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-4-nitropyrazole-5-carboxamide
SMILESCc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2c([N+](=O)[O-])cnn2C)cc1
InChIInChI=1S/C18H17N5O5S/c1-12-5-3-4-6-15(12)21-29(27,28)14-9-7-13(8-10-14)20-18(24)17-16(23(25)26)11-19-22(17)2/h3-11,21H,1-2H3,(H,20,24)
InChIKeyRPJBJIKNIUNQAE-UHFFFAOYSA-N
MW415.43 g/mol
LogP2.69
Rot. Bonds6

About 1-methyl-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-4-nitropyrazole-5-carboxamide

1-methyl-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-4-nitropyrazole-5-carboxamide (PubChem CID 19579467) has the molecular formula C18H17N5O5S and a molecular weight of 415.43 g/mol. Its IUPAC name is 1-methyl-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-4-nitropyrazole-5-carboxamide
PubChem CID19579467
Molecular FormulaC18H17N5O5S
Molecular Weight415.43 g/mol
Exact Mass415.10
IUPAC Name1-methyl-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-4-nitropyrazole-5-carboxamide
SMILESCc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2c([N+](=O)[O-])cnn2C)cc1
InChIInChI=1S/C18H17N5O5S/c1-12-5-3-4-6-15(12)21-29(27,28)14-9-7-13(8-10-14)20-18(24)17-16(23(25)26)11-19-22(17)2/h3-11,21H,1-2H3,(H,20,24)
InChIKeyRPJBJIKNIUNQAE-UHFFFAOYSA-N
XLogP2.69
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzamide
CID 997658
1-methyl-4-nitro-N-(2-nitrophenyl)pyrazole-5-carboxamide
CID 19478431
N-(4-ethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478340
4-(benzenesulfonamido)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]benzamide
CID 17052595
N-(4-fluorophenyl)-4-[(2-methylphenyl)sulfamoyl]benzamide
CID 9416298
1-methyl-N-(1-methylbenzimidazol-2-yl)-4-nitropyrazole-5-carboxamide
CID 19580199
1-methyl-4-nitro-N-(1-oxo-3H-2-benzofuran-5-yl)pyrazole-5-carboxamide
CID 752895
N-[4-[(1,5-dimethylpyrazol-4-yl)sulfamoyl]phenyl]acetamide
CID 22209149
N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478569
4-[(2-fluorophenyl)sulfamoyl]-N-(4-methyl-3-nitrophenyl)benzamide
CID 26576215
1-methyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-5-carboxamide
CID 19478448
N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-2-phenylacetamide
CID 22306588

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-4-nitropyrazole-5-carboxamide?
The IUPAC name of 1-methyl-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-4-nitropyrazole-5-carboxamide (CID 19579467) is 1-methyl-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-4-nitropyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-4-nitropyrazole-5-carboxamide is Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2c([N+](=O)[O-])cnn2C)cc1.
What is the InChIKey of 1-methyl-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-4-nitropyrazole-5-carboxamide?
The InChIKey is RPJBJIKNIUNQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O5S/c1-12-5-3-4-6-15(12)21-29(27,28)14-9-7-13(8-10-14)20-18(24)17-16(23(25)26)11-19-22(17)2/h3-11,21H,1-2H3,(H,20,24).
What are the key properties of 1-methyl-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-4-nitropyrazole-5-carboxamide?
1-methyl-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-4-nitropyrazole-5-carboxamide has a molecular weight of 415.43 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 19579467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).