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

C22H15ClN6O3 — CID 137093435

IUPAC1-[1-[[4-(2-chlorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3cnn(Cc4ccc(-c5ccccc5Cl)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C22H15ClN6O3/c23-17-4-2-1-3-16(17)14-7-5-13(6-8-14)11-28-19-18(10-25-28)26-22(27-20(19)30)29-12-15(9-24-29)21(31)32/h1-10,12H,11H2,(H,31,32)(H,26,27,30)
InChIKeyVHDIOXDCUOAYPC-UHFFFAOYSA-N
MW446.85 g/mol
LogP3.37
Rot. Bonds5

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

1-[1-[[4-(2-chlorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137093435) has the molecular formula C22H15ClN6O3 and a molecular weight of 446.85 g/mol. Its IUPAC name is 1-[1-[[4-(2-chlorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[[4-(2-chlorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID137093435
Molecular FormulaC22H15ClN6O3
Molecular Weight446.85 g/mol
Exact Mass446.09
IUPAC Name1-[1-[[4-(2-chlorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3cnn(Cc4ccc(-c5ccccc5Cl)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C22H15ClN6O3/c23-17-4-2-1-3-16(17)14-7-5-13(6-8-14)11-28-19-18(10-25-28)26-22(27-20(19)30)29-12-15(9-24-29)21(31)32/h1-10,12H,11H2,(H,31,32)(H,26,27,30)
InChIKeyVHDIOXDCUOAYPC-UHFFFAOYSA-N
XLogP3.37
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.85
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[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-[[3-methoxy-4-(2-methoxyphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137084229
1-[7-oxo-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137108105
1-[1-[2-(2-chlorophenoxy)-2-methylpropyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137150390
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
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-oxo-2-[(2-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137108426
1-(7-benzyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylic acid
CID 156762446
1-[7-oxo-1-(piperidin-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137150378
1-[1-[2-(5,6-dimethylnaphthalen-2-yl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137064139
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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-(2-chlorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-[[4-(2-chlorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137093435) is 1-[1-[[4-(2-chlorophenyl)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-chlorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[[4-(2-chlorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc3cnn(Cc4ccc(-c5ccccc5Cl)cc4)c3c(=O)[nH]2)c1.
What is the InChIKey of 1-[1-[[4-(2-chlorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is VHDIOXDCUOAYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN6O3/c23-17-4-2-1-3-16(17)14-7-5-13(6-8-14)11-28-19-18(10-25-28)26-22(27-20(19)30)29-12-15(9-24-29)21(31)32/h1-10,12H,11H2,(H,31,32)(H,26,27,30).
What are the key properties of 1-[1-[[4-(2-chlorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
1-[1-[[4-(2-chlorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 446.85 g/mol, XLogP of 3.37, 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-chlorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137093435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).