5-anilino-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7H-pyrazolo[5,4-d]triazin-4-one

C21H18N8O2 — CID 135954825

IUPAC5-anilino-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7H-pyrazolo[5,4-d]triazin-4-one
SMILESCc1c(-n2nnc3[nH]nc(Nc4ccccc4)c3c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H18N8O2/c1-13-17(21(31)29(27(13)2)15-11-7-4-8-12-15)28-20(30)16-18(23-24-19(16)25-26-28)22-14-9-5-3-6-10-14/h3-12H,1-2H3,(H2,22,23,24)
InChIKeySVEWMIOXOBNQNV-UHFFFAOYSA-N
MW414.43 g/mol
LogP2.05
Rot. Bonds4

About 5-anilino-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7H-pyrazolo[5,4-d]triazin-4-one

5-anilino-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7H-pyrazolo[5,4-d]triazin-4-one (PubChem CID 135954825) has the molecular formula C21H18N8O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 5-anilino-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7H-pyrazolo[5,4-d]triazin-4-one.

Molecular Properties

Compound Name5-anilino-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7H-pyrazolo[5,4-d]triazin-4-one
PubChem CID135954825
Molecular FormulaC21H18N8O2
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name5-anilino-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7H-pyrazolo[5,4-d]triazin-4-one
SMILESCc1c(-n2nnc3[nH]nc(Nc4ccccc4)c3c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H18N8O2/c1-13-17(21(31)29(27(13)2)15-11-7-4-8-12-15)28-20(30)16-18(23-24-19(16)25-26-28)22-14-9-5-3-6-10-14/h3-12H,1-2H3,(H2,22,23,24)
InChIKeySVEWMIOXOBNQNV-UHFFFAOYSA-N
XLogP2.05
TPSA115.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-anilino-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7H-pyrazolo[5,4-d]triazin-4-one?
The IUPAC name of 5-anilino-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7H-pyrazolo[5,4-d]triazin-4-one (CID 135954825) is 5-anilino-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7H-pyrazolo[5,4-d]triazin-4-one.
What is the SMILES notation for 5-anilino-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7H-pyrazolo[5,4-d]triazin-4-one?
The canonical SMILES for 5-anilino-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7H-pyrazolo[5,4-d]triazin-4-one is Cc1c(-n2nnc3[nH]nc(Nc4ccccc4)c3c2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 5-anilino-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7H-pyrazolo[5,4-d]triazin-4-one?
The InChIKey is SVEWMIOXOBNQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O2/c1-13-17(21(31)29(27(13)2)15-11-7-4-8-12-15)28-20(30)16-18(23-24-19(16)25-26-28)22-14-9-5-3-6-10-14/h3-12H,1-2H3,(H2,22,23,24).
What are the key properties of 5-anilino-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7H-pyrazolo[5,4-d]triazin-4-one?
5-anilino-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7H-pyrazolo[5,4-d]triazin-4-one has a molecular weight of 414.43 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anilino-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7H-pyrazolo[5,4-d]triazin-4-one is sourced from PubChem (CID 135954825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).