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

C24H20N6O5 — CID 137084229

IUPAC1-[1-[[3-methoxy-4-(2-methoxyphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESCOc1ccccc1-c1ccc(Cn2ncc3nc(-n4cc(C(=O)O)cn4)[nH]c(=O)c32)cc1OC
InChIInChI=1S/C24H20N6O5/c1-34-19-6-4-3-5-16(19)17-8-7-14(9-20(17)35-2)12-29-21-18(11-26-29)27-24(28-22(21)31)30-13-15(10-25-30)23(32)33/h3-11,13H,12H2,1-2H3,(H,32,33)(H,27,28,31)
InChIKeyQARQKSSGZUZKNW-UHFFFAOYSA-N
MW472.46 g/mol
LogP2.74
Rot. Bonds7

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

1-[1-[[3-methoxy-4-(2-methoxyphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137084229) has the molecular formula C24H20N6O5 and a molecular weight of 472.46 g/mol. Its IUPAC name is 1-[1-[[3-methoxy-4-(2-methoxyphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[[3-methoxy-4-(2-methoxyphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID137084229
Molecular FormulaC24H20N6O5
Molecular Weight472.46 g/mol
Exact Mass472.15
IUPAC Name1-[1-[[3-methoxy-4-(2-methoxyphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESCOc1ccccc1-c1ccc(Cn2ncc3nc(-n4cc(C(=O)O)cn4)[nH]c(=O)c32)cc1OC
InChIInChI=1S/C24H20N6O5/c1-34-19-6-4-3-5-16(19)17-8-7-14(9-20(17)35-2)12-29-21-18(11-26-29)27-24(28-22(21)31)30-13-15(10-25-30)23(32)33/h3-11,13H,12H2,1-2H3,(H,32,33)(H,27,28,31)
InChIKeyQARQKSSGZUZKNW-UHFFFAOYSA-N
XLogP2.74
TPSA137.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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-chlorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137093435
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-[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-[2-(2-chlorophenoxy)-2-methylpropyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137150390
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-[[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137019738
1-[3-methyl-1-(naphthalen-2-ylmethyl)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137130591
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-[(2S)-4-methylpentan-2-yl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137120301
1-[5-[(3-carboxyphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylic acid
CID 157022869

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-methoxy-4-(2-methoxyphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 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) is 1-[1-[[3-methoxy-4-(2-methoxyphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[[3-methoxy-4-(2-methoxyphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[[3-methoxy-4-(2-methoxyphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is COc1ccccc1-c1ccc(Cn2ncc3nc(-n4cc(C(=O)O)cn4)[nH]c(=O)c32)cc1OC.
What is the InChIKey of 1-[1-[[3-methoxy-4-(2-methoxyphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is QARQKSSGZUZKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O5/c1-34-19-6-4-3-5-16(19)17-8-7-14(9-20(17)35-2)12-29-21-18(11-26-29)27-24(28-22(21)31)30-13-15(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-[[3-methoxy-4-(2-methoxyphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
1-[1-[[3-methoxy-4-(2-methoxyphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 472.46 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3-methoxy-4-(2-methoxyphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137084229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).