2-(3,5-dimethylpyrazol-1-yl)-4-(1,3-diphenylpyrazol-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile

C25H19N7O — CID 135542004

IUPAC2-(3,5-dimethylpyrazol-1-yl)-4-(1,3-diphenylpyrazol-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCc1cc(C)n(-c2nc(-c3cn(-c4ccccc4)nc3-c3ccccc3)c(C#N)c(=O)[nH]2)n1
InChIInChI=1S/C25H19N7O/c1-16-13-17(2)32(29-16)25-27-23(20(14-26)24(33)28-25)21-15-31(19-11-7-4-8-12-19)30-22(21)18-9-5-3-6-10-18/h3-13,15H,1-2H3,(H,27,28,33)
InChIKeyBXCNZXASBYPSQH-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.96
Rot. Bonds4

About 2-(3,5-dimethylpyrazol-1-yl)-4-(1,3-diphenylpyrazol-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-(3,5-dimethylpyrazol-1-yl)-4-(1,3-diphenylpyrazol-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135542004) has the molecular formula C25H19N7O and a molecular weight of 433.48 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-4-(1,3-diphenylpyrazol-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-4-(1,3-diphenylpyrazol-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135542004
Molecular FormulaC25H19N7O
Molecular Weight433.48 g/mol
Exact Mass433.17
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-4-(1,3-diphenylpyrazol-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCc1cc(C)n(-c2nc(-c3cn(-c4ccccc4)nc3-c3ccccc3)c(C#N)c(=O)[nH]2)n1
InChIInChI=1S/C25H19N7O/c1-16-13-17(2)32(29-16)25-27-23(20(14-26)24(33)28-25)21-15-31(19-11-7-4-8-12-19)30-22(21)18-9-5-3-6-10-18/h3-13,15H,1-2H3,(H,27,28,33)
InChIKeyBXCNZXASBYPSQH-UHFFFAOYSA-N
XLogP3.96
TPSA105.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-diphenylpyrazol-4-yl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carbonitrile
CID 171985433
1,3,4-triphenylpyrazole
CID 555882
6-amino-1-(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
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2-(1,3-diphenylpyrazol-4-yl)-5-methyl-3,4-dioxido-1,3,4-oxadiazole-3,4-diium
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4-amino-6-[4-(3,5-dimethylpyrazol-1-yl)anilino]-2-oxo-1H-pyridine-3-carbonitrile
CID 70924872
6-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-4-(1,3-diphenylpyrazol-4-yl)-2-ethoxypyridine-3-carbonitrile
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N-[(1,3-diphenylpyrazol-4-yl)methyl]-4,6-dimethylpyrimidin-2-amine
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2-amino-6-(4-hydroxy-2-oxochromen-3-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]pyridine-3-carbonitrile
CID 139218406
4-(3,5-dimethylpyrazol-1-yl)-6-phenyl-1H-pyrimidin-2-one
CID 162648550
4-[2-[2-(3,5-dimethylpyrazol-1-yl)-4-(3-methylphenyl)-1H-imidazol-5-yl]ethenylidene]-1-methylpyridine
CID 91475560
4-(1,3-diphenylpyrazol-4-yl)-2-hydroxy-2-phenyl-1H-pyridine-3-carbonitrile
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4-(3-methoxyphenyl)-1,3-diphenylpyrazole
CID 166447646

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-4-(1,3-diphenylpyrazol-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-4-(1,3-diphenylpyrazol-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135542004) is 2-(3,5-dimethylpyrazol-1-yl)-4-(1,3-diphenylpyrazol-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-4-(1,3-diphenylpyrazol-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-4-(1,3-diphenylpyrazol-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile is Cc1cc(C)n(-c2nc(-c3cn(-c4ccccc4)nc3-c3ccccc3)c(C#N)c(=O)[nH]2)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-4-(1,3-diphenylpyrazol-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is BXCNZXASBYPSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N7O/c1-16-13-17(2)32(29-16)25-27-23(20(14-26)24(33)28-25)21-15-31(19-11-7-4-8-12-19)30-22(21)18-9-5-3-6-10-18/h3-13,15H,1-2H3,(H,27,28,33).
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-4-(1,3-diphenylpyrazol-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(3,5-dimethylpyrazol-1-yl)-4-(1,3-diphenylpyrazol-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 433.48 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-4-(1,3-diphenylpyrazol-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135542004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).