1-[1-[[4-(2,4-dimethylphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

C24H20N6O3 — CID 137019902

IUPAC1-[1-[[4-(2,4-dimethylphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESCc1ccc(-c2ccc(Cn3ncc4nc(-n5cc(C(=O)O)cn5)[nH]c(=O)c43)cc2)c(C)c1
InChIInChI=1S/C24H20N6O3/c1-14-3-8-19(15(2)9-14)17-6-4-16(5-7-17)12-29-21-20(11-26-29)27-24(28-22(21)31)30-13-18(10-25-30)23(32)33/h3-11,13H,12H2,1-2H3,(H,32,33)(H,27,28,31)
InChIKeyVGIUDFXJLJPVCT-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.34
Rot. Bonds5

About 1-[1-[[4-(2,4-dimethylphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

1-[1-[[4-(2,4-dimethylphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137019902) has the molecular formula C24H20N6O3 and a molecular weight of 440.46 g/mol. Its IUPAC name is 1-[1-[[4-(2,4-dimethylphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[[4-(2,4-dimethylphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID137019902
Molecular FormulaC24H20N6O3
Molecular Weight440.46 g/mol
Exact Mass440.16
IUPAC Name1-[1-[[4-(2,4-dimethylphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESCc1ccc(-c2ccc(Cn3ncc4nc(-n5cc(C(=O)O)cn5)[nH]c(=O)c43)cc2)c(C)c1
InChIInChI=1S/C24H20N6O3/c1-14-3-8-19(15(2)9-14)17-6-4-16(5-7-17)12-29-21-20(11-26-29)27-24(28-22(21)31)30-13-18(10-25-30)23(32)33/h3-11,13H,12H2,1-2H3,(H,32,33)(H,27,28,31)
InChIKeyVGIUDFXJLJPVCT-UHFFFAOYSA-N
XLogP3.34
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[1-[[4-(2,4-dimethylphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-(2,4-dimethylphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-[[4-(2,4-dimethylphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137019902) is 1-[1-[[4-(2,4-dimethylphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[[4-(2,4-dimethylphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[[4-(2,4-dimethylphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is Cc1ccc(-c2ccc(Cn3ncc4nc(-n5cc(C(=O)O)cn5)[nH]c(=O)c43)cc2)c(C)c1.
What is the InChIKey of 1-[1-[[4-(2,4-dimethylphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is VGIUDFXJLJPVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O3/c1-14-3-8-19(15(2)9-14)17-6-4-16(5-7-17)12-29-21-20(11-26-29)27-24(28-22(21)31)30-13-18(10-25-30)23(32)33/h3-11,13H,12H2,1-2H3,(H,32,33)(H,27,28,31).
What are the key properties of 1-[1-[[4-(2,4-dimethylphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
1-[1-[[4-(2,4-dimethylphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 440.46 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-(2,4-dimethylphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137019902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).