4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-N-(2-phenylpyrazol-3-yl)benzenesulfonamide

C18H17N9O2S — CID 135867642

IUPAC4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-N-(2-phenylpyrazol-3-yl)benzenesulfonamide
SMILESNc1n[nH]c(N)c1/N=N/c1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1
InChIInChI=1S/C18H17N9O2S/c19-17-16(18(20)25-24-17)23-22-12-6-8-14(9-7-12)30(28,29)26-15-10-11-21-27(15)13-4-2-1-3-5-13/h1-11,26H,(H5,19,20,24,25)/b23-22+
InChIKeyKPLYMTUZLWFQRR-GHVJWSGMSA-N
MW423.46 g/mol
LogP2.98
Rot. Bonds6

About 4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-N-(2-phenylpyrazol-3-yl)benzenesulfonamide

4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-N-(2-phenylpyrazol-3-yl)benzenesulfonamide (PubChem CID 135867642) has the molecular formula C18H17N9O2S and a molecular weight of 423.46 g/mol. Its IUPAC name is 4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-N-(2-phenylpyrazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-N-(2-phenylpyrazol-3-yl)benzenesulfonamide
PubChem CID135867642
Molecular FormulaC18H17N9O2S
Molecular Weight423.46 g/mol
Exact Mass423.12
IUPAC Name4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-N-(2-phenylpyrazol-3-yl)benzenesulfonamide
SMILESNc1n[nH]c(N)c1/N=N/c1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1
InChIInChI=1S/C18H17N9O2S/c19-17-16(18(20)25-24-17)23-22-12-6-8-14(9-7-12)30(28,29)26-15-10-11-21-27(15)13-4-2-1-3-5-13/h1-11,26H,(H5,19,20,24,25)/b23-22+
InChIKeyKPLYMTUZLWFQRR-GHVJWSGMSA-N
XLogP2.98
TPSA169.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-N-(2-phenylpyrazol-3-yl)benzenesulfonamide?
The IUPAC name of 4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-N-(2-phenylpyrazol-3-yl)benzenesulfonamide (CID 135867642) is 4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-N-(2-phenylpyrazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-N-(2-phenylpyrazol-3-yl)benzenesulfonamide?
The canonical SMILES for 4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-N-(2-phenylpyrazol-3-yl)benzenesulfonamide is Nc1n[nH]c(N)c1/N=N/c1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1.
What is the InChIKey of 4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-N-(2-phenylpyrazol-3-yl)benzenesulfonamide?
The InChIKey is KPLYMTUZLWFQRR-GHVJWSGMSA-N. The full InChI is InChI=1S/C18H17N9O2S/c19-17-16(18(20)25-24-17)23-22-12-6-8-14(9-7-12)30(28,29)26-15-10-11-21-27(15)13-4-2-1-3-5-13/h1-11,26H,(H5,19,20,24,25)/b23-22+.
What are the key properties of 4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-N-(2-phenylpyrazol-3-yl)benzenesulfonamide?
4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-N-(2-phenylpyrazol-3-yl)benzenesulfonamide has a molecular weight of 423.46 g/mol, XLogP of 2.98, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-N-(2-phenylpyrazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 135867642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).