5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one

C23H20N4OS — CID 2849992

IUPAC5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one
SMILESCc1ccc(SCc2[nH]n(-c3ccccc3)c(=O)c2/N=N/c2ccccc2)cc1
InChIInChI=1S/C23H20N4OS/c1-17-12-14-20(15-13-17)29-16-21-22(25-24-18-8-4-2-5-9-18)23(28)27(26-21)19-10-6-3-7-11-19/h2-15,26H,16H2,1H3/b25-24+
InChIKeyFZCCTXVADBRVMX-OCOZRVBESA-N
MW400.51 g/mol
LogP6.18
Rot. Bonds6

About 5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one

5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one (PubChem CID 2849992) has the molecular formula C23H20N4OS and a molecular weight of 400.51 g/mol. Its IUPAC name is 5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one
PubChem CID2849992
Molecular FormulaC23H20N4OS
Molecular Weight400.51 g/mol
Exact Mass400.14
IUPAC Name5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one
SMILESCc1ccc(SCc2[nH]n(-c3ccccc3)c(=O)c2/N=N/c2ccccc2)cc1
InChIInChI=1S/C23H20N4OS/c1-17-12-14-20(15-13-17)29-16-21-22(25-24-18-8-4-2-5-9-18)23(28)27(26-21)19-10-6-3-7-11-19/h2-15,26H,16H2,1H3/b25-24+
InChIKeyFZCCTXVADBRVMX-OCOZRVBESA-N
XLogP6.18
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.51
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one?
The IUPAC name of 5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one (CID 2849992) is 5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one is Cc1ccc(SCc2[nH]n(-c3ccccc3)c(=O)c2/N=N/c2ccccc2)cc1.
What is the InChIKey of 5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one?
The InChIKey is FZCCTXVADBRVMX-OCOZRVBESA-N. The full InChI is InChI=1S/C23H20N4OS/c1-17-12-14-20(15-13-17)29-16-21-22(25-24-18-8-4-2-5-9-18)23(28)27(26-21)19-10-6-3-7-11-19/h2-15,26H,16H2,1H3/b25-24+.
What are the key properties of 5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one?
5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one has a molecular weight of 400.51 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one is sourced from PubChem (CID 2849992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).