1,5-dimethyl-2-phenyl-4-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrazol-3-one

C22H19N7O — CID 1315303

IUPAC1,5-dimethyl-2-phenyl-4-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrazol-3-one
SMILESCc1c(Nc2ncnc3c2cnn3-c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H19N7O/c1-15-19(22(30)29(27(15)2)17-11-7-4-8-12-17)26-20-18-13-25-28(21(18)24-14-23-20)16-9-5-3-6-10-16/h3-14H,1-2H3,(H,23,24,26)
InChIKeyBNDKTZVLBGNBIY-UHFFFAOYSA-N
MW397.44 g/mol
LogP3.36
Rot. Bonds4

About 1,5-dimethyl-2-phenyl-4-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrazol-3-one

1,5-dimethyl-2-phenyl-4-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrazol-3-one (PubChem CID 1315303) has the molecular formula C22H19N7O and a molecular weight of 397.44 g/mol. Its IUPAC name is 1,5-dimethyl-2-phenyl-4-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-2-phenyl-4-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrazol-3-one
PubChem CID1315303
Molecular FormulaC22H19N7O
Molecular Weight397.44 g/mol
Exact Mass397.17
IUPAC Name1,5-dimethyl-2-phenyl-4-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrazol-3-one
SMILESCc1c(Nc2ncnc3c2cnn3-c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H19N7O/c1-15-19(22(30)29(27(15)2)17-11-7-4-8-12-17)26-20-18-13-25-28(21(18)24-14-23-20)16-9-5-3-6-10-16/h3-14H,1-2H3,(H,23,24,26)
InChIKeyBNDKTZVLBGNBIY-UHFFFAOYSA-N
XLogP3.36
TPSA82.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-(8-cyano-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazin-2-ylamino)phenyl)acetamide
CID 23656870
4-Amino-1-phenylpyrazolo(3,4-d)pyrimidine
CID 4879
US10407446, Example 13
CID 135151301
N-cyclopropyl-5-[[1-(4-fluorophenyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137441447
N-(3-((6-((1-(2-Methoxyethyl)-1H-pyrazol-4-yl)amino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)phenyl)acrylamide
CID 146478990
2,7-dimethyl-N,3-diphenylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 936600
1-phenyl-N-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 611207
1-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 866512
4-[2-(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,10,12-pentaen-6-one
CID 138857396
N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1247796
N-(3-{4-[(2E)-2-(pyridin-4-ylmethylidene)hydrazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}phenyl)butanamide
CID 90795938
1-methyl-5-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-4,5-dicarboxamide
CID 154312088

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2-phenyl-4-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrazol-3-one?
The IUPAC name of 1,5-dimethyl-2-phenyl-4-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrazol-3-one (CID 1315303) is 1,5-dimethyl-2-phenyl-4-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-2-phenyl-4-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-2-phenyl-4-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrazol-3-one is Cc1c(Nc2ncnc3c2cnn3-c2ccccc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-2-phenyl-4-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrazol-3-one?
The InChIKey is BNDKTZVLBGNBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O/c1-15-19(22(30)29(27(15)2)17-11-7-4-8-12-17)26-20-18-13-25-28(21(18)24-14-23-20)16-9-5-3-6-10-16/h3-14H,1-2H3,(H,23,24,26).
What are the key properties of 1,5-dimethyl-2-phenyl-4-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrazol-3-one?
1,5-dimethyl-2-phenyl-4-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrazol-3-one has a molecular weight of 397.44 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2-phenyl-4-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrazol-3-one is sourced from PubChem (CID 1315303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).