4-(dimethylaminodiazenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzenesulfonamide

C19H22N6O3S — CID 1127268

IUPAC4-(dimethylaminodiazenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(/N=N/N(C)C)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H22N6O3S/c1-14-18(19(26)25(24(14)4)16-8-6-5-7-9-16)21-29(27,28)17-12-10-15(11-13-17)20-22-23(2)3/h5-13,21H,1-4H3/b22-20+
InChIKeyPKRVMTSKRMYHFB-LSDHQDQOSA-N
MW414.49 g/mol
LogP2.85
Rot. Bonds6

About 4-(dimethylaminodiazenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzenesulfonamide

4-(dimethylaminodiazenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzenesulfonamide (PubChem CID 1127268) has the molecular formula C19H22N6O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is 4-(dimethylaminodiazenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(dimethylaminodiazenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzenesulfonamide
PubChem CID1127268
Molecular FormulaC19H22N6O3S
Molecular Weight414.49 g/mol
Exact Mass414.15
IUPAC Name4-(dimethylaminodiazenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(/N=N/N(C)C)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H22N6O3S/c1-14-18(19(26)25(24(14)4)16-8-6-5-7-9-16)21-29(27,28)17-12-10-15(11-13-17)20-22-23(2)3/h5-13,21H,1-4H3/b22-20+
InChIKeyPKRVMTSKRMYHFB-LSDHQDQOSA-N
XLogP2.85
TPSA101.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylaminodiazenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-(dimethylaminodiazenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzenesulfonamide (CID 1127268) is 4-(dimethylaminodiazenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-(dimethylaminodiazenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-(dimethylaminodiazenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzenesulfonamide is Cc1c(NS(=O)(=O)c2ccc(/N=N/N(C)C)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-(dimethylaminodiazenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is PKRVMTSKRMYHFB-LSDHQDQOSA-N. The full InChI is InChI=1S/C19H22N6O3S/c1-14-18(19(26)25(24(14)4)16-8-6-5-7-9-16)21-29(27,28)17-12-10-15(11-13-17)20-22-23(2)3/h5-13,21H,1-4H3/b22-20+.
What are the key properties of 4-(dimethylaminodiazenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzenesulfonamide?
4-(dimethylaminodiazenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 414.49 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylaminodiazenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 1127268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).