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

C22H19N7O2 — CID 25146794

IUPAC3-anilino-5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCc1c(-n2cnc3n[nH]c(Nc4ccccc4)c3c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H19N7O2/c1-14-18(22(31)29(27(14)2)16-11-7-4-8-12-16)28-13-23-19-17(21(28)30)20(26-25-19)24-15-9-5-3-6-10-15/h3-13H,1-2H3,(H2,24,25,26)
InChIKeyGCCOREXDKYLWDM-UHFFFAOYSA-N
MW413.44 g/mol
LogP2.65
Rot. Bonds4

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

3-anilino-5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 25146794) has the molecular formula C22H19N7O2 and a molecular weight of 413.44 g/mol. Its IUPAC name is 3-anilino-5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-anilino-5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID25146794
Molecular FormulaC22H19N7O2
Molecular Weight413.44 g/mol
Exact Mass413.16
IUPAC Name3-anilino-5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCc1c(-n2cnc3n[nH]c(Nc4ccccc4)c3c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H19N7O2/c1-14-18(22(31)29(27(14)2)16-11-7-4-8-12-16)28-13-23-19-17(21(28)30)20(26-25-19)24-15-9-5-3-6-10-15/h3-13H,1-2H3,(H2,24,25,26)
InChIKeyGCCOREXDKYLWDM-UHFFFAOYSA-N
XLogP2.65
TPSA102.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-anilino-5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 25146794) is 3-anilino-5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-anilino-5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-anilino-5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one is Cc1c(-n2cnc3n[nH]c(Nc4ccccc4)c3c2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 3-anilino-5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is GCCOREXDKYLWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O2/c1-14-18(22(31)29(27(14)2)16-11-7-4-8-12-16)28-13-23-19-17(21(28)30)20(26-25-19)24-15-9-5-3-6-10-15/h3-13H,1-2H3,(H2,24,25,26).
What are the key properties of 3-anilino-5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?
3-anilino-5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 413.44 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 25146794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).