5-methyl-4-[(2-methyl-1,3-benzothiazol-6-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one

C18H15N5OS — CID 3120438

IUPAC5-methyl-4-[(2-methyl-1,3-benzothiazol-6-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one
SMILESCc1nc2ccc(/N=N/c3c(C)[nH]n(-c4ccccc4)c3=O)cc2s1
InChIInChI=1S/C18H15N5OS/c1-11-17(18(24)23(22-11)14-6-4-3-5-7-14)21-20-13-8-9-15-16(10-13)25-12(2)19-15/h3-10,22H,1-2H3/b21-20+
InChIKeyLQCFPWYTRNCSLB-QZQOTICOSA-N
MW349.42 g/mol
LogP4.81
Rot. Bonds3

About 5-methyl-4-[(2-methyl-1,3-benzothiazol-6-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one

5-methyl-4-[(2-methyl-1,3-benzothiazol-6-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one (PubChem CID 3120438) has the molecular formula C18H15N5OS and a molecular weight of 349.42 g/mol. Its IUPAC name is 5-methyl-4-[(2-methyl-1,3-benzothiazol-6-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[(2-methyl-1,3-benzothiazol-6-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one
PubChem CID3120438
Molecular FormulaC18H15N5OS
Molecular Weight349.42 g/mol
Exact Mass349.10
IUPAC Name5-methyl-4-[(2-methyl-1,3-benzothiazol-6-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one
SMILESCc1nc2ccc(/N=N/c3c(C)[nH]n(-c4ccccc4)c3=O)cc2s1
InChIInChI=1S/C18H15N5OS/c1-11-17(18(24)23(22-11)14-6-4-3-5-7-14)21-20-13-8-9-15-16(10-13)25-12(2)19-15/h3-10,22H,1-2H3/b21-20+
InChIKeyLQCFPWYTRNCSLB-QZQOTICOSA-N
XLogP4.81
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 811786
4-[(4-ethylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135604011
trimethyl-[3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]azanium
CID 135800784
5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)diazenyl]-1H-pyrazol-3-one
CID 748787
5-methyl-2-phenyl-4-[(4-prop-2-enylphenyl)diazenyl]-1H-pyrazol-3-one
CID 135719010
4-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 135564870
(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)iminourea
CID 137309994
4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 135565183
sodium;chromium;bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-methylsulfonylphenolate)
CID 163360205
4-(1H-indazol-5-yldiazenyl)-5-methyl-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
CID 136941905
5-methyl-4-[(3-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
CID 2838724
3-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate
CID 135789084

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(2-methyl-1,3-benzothiazol-6-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-4-[(2-methyl-1,3-benzothiazol-6-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one (CID 3120438) is 5-methyl-4-[(2-methyl-1,3-benzothiazol-6-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[(2-methyl-1,3-benzothiazol-6-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-4-[(2-methyl-1,3-benzothiazol-6-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one is Cc1nc2ccc(/N=N/c3c(C)[nH]n(-c4ccccc4)c3=O)cc2s1.
What is the InChIKey of 5-methyl-4-[(2-methyl-1,3-benzothiazol-6-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one?
The InChIKey is LQCFPWYTRNCSLB-QZQOTICOSA-N. The full InChI is InChI=1S/C18H15N5OS/c1-11-17(18(24)23(22-11)14-6-4-3-5-7-14)21-20-13-8-9-15-16(10-13)25-12(2)19-15/h3-10,22H,1-2H3/b21-20+.
What are the key properties of 5-methyl-4-[(2-methyl-1,3-benzothiazol-6-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one?
5-methyl-4-[(2-methyl-1,3-benzothiazol-6-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one has a molecular weight of 349.42 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(2-methyl-1,3-benzothiazol-6-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 3120438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).