3-oxo-2-phenyl-4-[(4-sulfanylphenyl)diazenyl]-1H-pyrazole-5-carbonitrile

C16H11N5OS — CID 136618754

IUPAC3-oxo-2-phenyl-4-[(4-sulfanylphenyl)diazenyl]-1H-pyrazole-5-carbonitrile
SMILESN#Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc(S)cc1
InChIInChI=1S/C16H11N5OS/c17-10-14-15(19-18-11-6-8-13(23)9-7-11)16(22)21(20-14)12-4-2-1-3-5-12/h1-9,20,23H/b19-18+
InChIKeyVSGQKMBNOITJHH-VHEBQXMUSA-N
MW321.37 g/mol
LogP3.74
Rot. Bonds3

About 3-oxo-2-phenyl-4-[(4-sulfanylphenyl)diazenyl]-1H-pyrazole-5-carbonitrile

3-oxo-2-phenyl-4-[(4-sulfanylphenyl)diazenyl]-1H-pyrazole-5-carbonitrile (PubChem CID 136618754) has the molecular formula C16H11N5OS and a molecular weight of 321.37 g/mol. Its IUPAC name is 3-oxo-2-phenyl-4-[(4-sulfanylphenyl)diazenyl]-1H-pyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-oxo-2-phenyl-4-[(4-sulfanylphenyl)diazenyl]-1H-pyrazole-5-carbonitrile
PubChem CID136618754
Molecular FormulaC16H11N5OS
Molecular Weight321.37 g/mol
Exact Mass321.07
IUPAC Name3-oxo-2-phenyl-4-[(4-sulfanylphenyl)diazenyl]-1H-pyrazole-5-carbonitrile
SMILESN#Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc(S)cc1
InChIInChI=1S/C16H11N5OS/c17-10-14-15(19-18-11-6-8-13(23)9-7-11)16(22)21(20-14)12-4-2-1-3-5-12/h1-9,20,23H/b19-18+
InChIKeyVSGQKMBNOITJHH-VHEBQXMUSA-N
XLogP3.74
TPSA86.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylbenzoic acid
CID 136651241
2,5-diphenyl-4-[(4-phenyldiazenylphenyl)diazenyl]-1H-pyrazol-3-one
CID 3109349
5-amino-4-[(4-fluorophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one
CID 1494865
4-fluoro-3-oxo-2-phenyl-1H-pyrazole-5-carbonitrile
CID 67800622
4-[(4-ethylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135604011
4-[(4-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 811786
4-[(4-chlorophenyl)diazenyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 3109320
5-methyl-2-phenyl-4-[(4-prop-2-enylphenyl)diazenyl]-1H-pyrazol-3-one
CID 135719010
4-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 3345502
5-[(4-bromo-3-chlorophenyl)iminomethyl]-2-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one
CID 3662678
trimethyl-[3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]azanium
CID 135800784
ethyl 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzoate
CID 3109345

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-phenyl-4-[(4-sulfanylphenyl)diazenyl]-1H-pyrazole-5-carbonitrile?
The IUPAC name of 3-oxo-2-phenyl-4-[(4-sulfanylphenyl)diazenyl]-1H-pyrazole-5-carbonitrile (CID 136618754) is 3-oxo-2-phenyl-4-[(4-sulfanylphenyl)diazenyl]-1H-pyrazole-5-carbonitrile.
What is the SMILES notation for 3-oxo-2-phenyl-4-[(4-sulfanylphenyl)diazenyl]-1H-pyrazole-5-carbonitrile?
The canonical SMILES for 3-oxo-2-phenyl-4-[(4-sulfanylphenyl)diazenyl]-1H-pyrazole-5-carbonitrile is N#Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc(S)cc1.
What is the InChIKey of 3-oxo-2-phenyl-4-[(4-sulfanylphenyl)diazenyl]-1H-pyrazole-5-carbonitrile?
The InChIKey is VSGQKMBNOITJHH-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H11N5OS/c17-10-14-15(19-18-11-6-8-13(23)9-7-11)16(22)21(20-14)12-4-2-1-3-5-12/h1-9,20,23H/b19-18+.
What are the key properties of 3-oxo-2-phenyl-4-[(4-sulfanylphenyl)diazenyl]-1H-pyrazole-5-carbonitrile?
3-oxo-2-phenyl-4-[(4-sulfanylphenyl)diazenyl]-1H-pyrazole-5-carbonitrile has a molecular weight of 321.37 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-phenyl-4-[(4-sulfanylphenyl)diazenyl]-1H-pyrazole-5-carbonitrile is sourced from PubChem (CID 136618754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).