4-[(2,4-dimethylphenyl)diazenyl]-3-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-olate

C17H17N6O2- — CID 136775446

IUPAC4-[(2,4-dimethylphenyl)diazenyl]-3-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-olate
SMILESCc1ccc(/N=N/c2c(C)nn(-c3nc(C)cc(=O)[nH]3)c2[O-])c(C)c1
InChIInChI=1S/C17H18N6O2/c1-9-5-6-13(10(2)7-9)20-21-15-12(4)22-23(16(15)25)17-18-11(3)8-14(24)19-17/h5-8,25H,1-4H3,(H,18,19,24)/p-1/b21-20+
InChIKeyGPUZTIPEWVNQDU-QZQOTICOSA-M
MW337.36 g/mol
LogP2.68
Rot. Bonds3

About 4-[(2,4-dimethylphenyl)diazenyl]-3-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-olate

4-[(2,4-dimethylphenyl)diazenyl]-3-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-olate (PubChem CID 136775446) has the molecular formula C17H17N6O2- and a molecular weight of 337.36 g/mol. Its IUPAC name is 4-[(2,4-dimethylphenyl)diazenyl]-3-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-olate.

Molecular Properties

Compound Name4-[(2,4-dimethylphenyl)diazenyl]-3-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-olate
PubChem CID136775446
Molecular FormulaC17H17N6O2-
Molecular Weight337.36 g/mol
Exact Mass337.14
IUPAC Name4-[(2,4-dimethylphenyl)diazenyl]-3-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-olate
SMILESCc1ccc(/N=N/c2c(C)nn(-c3nc(C)cc(=O)[nH]3)c2[O-])c(C)c1
InChIInChI=1S/C17H18N6O2/c1-9-5-6-13(10(2)7-9)20-21-15-12(4)22-23(16(15)25)17-18-11(3)8-14(24)19-17/h5-8,25H,1-4H3,(H,18,19,24)/p-1/b21-20+
InChIKeyGPUZTIPEWVNQDU-QZQOTICOSA-M
XLogP2.68
TPSA111.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.68
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethylphenyl)diazenyl]-3-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-olate?
The IUPAC name of 4-[(2,4-dimethylphenyl)diazenyl]-3-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-olate (CID 136775446) is 4-[(2,4-dimethylphenyl)diazenyl]-3-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-olate.
What is the SMILES notation for 4-[(2,4-dimethylphenyl)diazenyl]-3-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-olate?
The canonical SMILES for 4-[(2,4-dimethylphenyl)diazenyl]-3-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-olate is Cc1ccc(/N=N/c2c(C)nn(-c3nc(C)cc(=O)[nH]3)c2[O-])c(C)c1.
What is the InChIKey of 4-[(2,4-dimethylphenyl)diazenyl]-3-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-olate?
The InChIKey is GPUZTIPEWVNQDU-QZQOTICOSA-M. The full InChI is InChI=1S/C17H18N6O2/c1-9-5-6-13(10(2)7-9)20-21-15-12(4)22-23(16(15)25)17-18-11(3)8-14(24)19-17/h5-8,25H,1-4H3,(H,18,19,24)/p-1/b21-20+.
What are the key properties of 4-[(2,4-dimethylphenyl)diazenyl]-3-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-olate?
4-[(2,4-dimethylphenyl)diazenyl]-3-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-olate has a molecular weight of 337.36 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethylphenyl)diazenyl]-3-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-olate is sourced from PubChem (CID 136775446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).