1-[(2-chlorophenyl)methyl]-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]pyrazole-4-carboxamide

C22H22ClN5O3S — CID 60557805

IUPAC1-[(2-chlorophenyl)methyl]-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]pyrazole-4-carboxamide
SMILESCN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)c2cnn(Cc3ccccc3Cl)c2)cc1
InChIInChI=1S/C22H22ClN5O3S/c1-27-12-4-7-21(27)26-32(30,31)19-10-8-18(9-11-19)25-22(29)17-13-24-28(15-17)14-16-5-2-3-6-20(16)23/h2-3,5-6,8-11,13,15H,4,7,12,14H2,1H3,(H,25,29)/b26-21+
InChIKeyNIDBDCJXGBIDFP-YYADALCUSA-N
MW471.97 g/mol
LogP3.65
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]pyrazole-4-carboxamide

1-[(2-chlorophenyl)methyl]-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]pyrazole-4-carboxamide (PubChem CID 60557805) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]pyrazole-4-carboxamide
PubChem CID60557805
Molecular FormulaC22H22ClN5O3S
Molecular Weight471.97 g/mol
Exact Mass471.11
IUPAC Name1-[(2-chlorophenyl)methyl]-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]pyrazole-4-carboxamide
SMILESCN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)c2cnn(Cc3ccccc3Cl)c2)cc1
InChIInChI=1S/C22H22ClN5O3S/c1-27-12-4-7-21(27)26-32(30,31)19-10-8-18(9-11-19)25-22(29)17-13-24-28(15-17)14-16-5-2-3-6-20(16)23/h2-3,5-6,8-11,13,15H,4,7,12,14H2,1H3,(H,25,29)/b26-21+
InChIKeyNIDBDCJXGBIDFP-YYADALCUSA-N
XLogP3.65
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide
CID 134058131
1-[(2-chlorophenyl)methyl]-N-[4-(2,2-dimethylpropanoylamino)phenyl]pyrazole-4-carboxamide
CID 24641718
4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956793
5-chloro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-6-propan-2-yloxypyridine-3-carboxamide
CID 55882356
5-chloro-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55801663
1-[(2-chlorophenyl)methyl]-N-[4-(cyanomethyl)phenyl]pyrazole-4-carboxamide
CID 39724720
1-[(2-chlorophenyl)methyl]-N-(3-cyclopentylsulfonylphenyl)pyrazole-4-carboxamide
CID 55612679
4-(methoxymethyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956848
2-chloro-4,5-difluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956833
1-[(2-chlorophenyl)methyl]-N-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide
CID 17476630
N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 60558045
N-[4-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 52506063

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]pyrazole-4-carboxamide (CID 60557805) is 1-[(2-chlorophenyl)methyl]-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]pyrazole-4-carboxamide is CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)c2cnn(Cc3ccccc3Cl)c2)cc1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]pyrazole-4-carboxamide?
The InChIKey is NIDBDCJXGBIDFP-YYADALCUSA-N. The full InChI is InChI=1S/C22H22ClN5O3S/c1-27-12-4-7-21(27)26-32(30,31)19-10-8-18(9-11-19)25-22(29)17-13-24-28(15-17)14-16-5-2-3-6-20(16)23/h2-3,5-6,8-11,13,15H,4,7,12,14H2,1H3,(H,25,29)/b26-21+.
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]pyrazole-4-carboxamide?
1-[(2-chlorophenyl)methyl]-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]pyrazole-4-carboxamide has a molecular weight of 471.97 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 60557805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).