1-[7-oxo-2-[(2-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

C22H16N6O3 — CID 137108426

IUPAC1-[7-oxo-2-[(2-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3cn(Cc4ccccc4-c4ccccc4)nc3c(=O)[nH]2)c1
InChIInChI=1S/C22H16N6O3/c29-20-19-18(24-22(25-20)28-12-16(10-23-28)21(30)31)13-27(26-19)11-15-8-4-5-9-17(15)14-6-2-1-3-7-14/h1-10,12-13H,11H2,(H,30,31)(H,24,25,29)
InChIKeyYAMRRSMRYPVNGI-UHFFFAOYSA-N
MW412.41 g/mol
LogP2.72
Rot. Bonds5

About 1-[7-oxo-2-[(2-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

1-[7-oxo-2-[(2-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137108426) has the molecular formula C22H16N6O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is 1-[7-oxo-2-[(2-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[7-oxo-2-[(2-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID137108426
Molecular FormulaC22H16N6O3
Molecular Weight412.41 g/mol
Exact Mass412.13
IUPAC Name1-[7-oxo-2-[(2-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3cn(Cc4ccccc4-c4ccccc4)nc3c(=O)[nH]2)c1
InChIInChI=1S/C22H16N6O3/c29-20-19-18(24-22(25-20)28-12-16(10-23-28)21(30)31)13-27(26-19)11-15-8-4-5-9-17(15)14-6-2-1-3-7-14/h1-10,12-13H,11H2,(H,30,31)(H,24,25,29)
InChIKeyYAMRRSMRYPVNGI-UHFFFAOYSA-N
XLogP2.72
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[7-oxo-2-[(2-phenylphenyl)methyl]-6H-pyrazolo[4,3-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

Related Compounds

1-[1-[[4-(2-chlorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137093435
1-[1-[[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137019738
1-(7-benzyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylic acid
CID 156762446
1-[4-oxo-6-(3-phenylphenoxy)-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid
CID 135895281
1-[9-(naphthalen-2-ylmethyl)-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid
CID 156762317
1-[1-[[3-methoxy-4-(2-methoxyphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137084229
1-[1-[[4-(2,4-dimethylphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137019902
1-[1-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137128667
1-[5-[(3-carboxyphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylic acid
CID 157022869
1-(1-oxo-2,7-dihydropyrrolo[3,2-f]quinazolin-3-yl)pyrazole-4-carboxylic acid
CID 135860558
1-[1-[(1S)-1-[4-(2-methoxyphenyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane
CID 161179210
1-[1-[[3-fluoro-4-(2-methoxyphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137130573

Frequently Asked Questions

What is the IUPAC name of 1-[7-oxo-2-[(2-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[7-oxo-2-[(2-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137108426) is 1-[7-oxo-2-[(2-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[7-oxo-2-[(2-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[7-oxo-2-[(2-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc3cn(Cc4ccccc4-c4ccccc4)nc3c(=O)[nH]2)c1.
What is the InChIKey of 1-[7-oxo-2-[(2-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is YAMRRSMRYPVNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O3/c29-20-19-18(24-22(25-20)28-12-16(10-23-28)21(30)31)13-27(26-19)11-15-8-4-5-9-17(15)14-6-2-1-3-7-14/h1-10,12-13H,11H2,(H,30,31)(H,24,25,29).
What are the key properties of 1-[7-oxo-2-[(2-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
1-[7-oxo-2-[(2-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 412.41 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-oxo-2-[(2-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137108426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).