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

C20H17N7O4 — CID 137108105

IUPAC1-[7-oxo-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3cnn(Cc4ccc(N5CCCC5=O)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C20H17N7O4/c28-16-2-1-7-25(16)14-5-3-12(4-6-14)10-26-17-15(9-22-26)23-20(24-18(17)29)27-11-13(8-21-27)19(30)31/h3-6,8-9,11H,1-2,7,10H2,(H,30,31)(H,23,24,29)
InChIKeyQLLIYVCLVYOUOB-UHFFFAOYSA-N
MW419.40 g/mol
LogP1.18
Rot. Bonds5

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

1-[7-oxo-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137108105) has the molecular formula C20H17N7O4 and a molecular weight of 419.40 g/mol. Its IUPAC name is 1-[7-oxo-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[7-oxo-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID137108105
Molecular FormulaC20H17N7O4
Molecular Weight419.40 g/mol
Exact Mass419.13
IUPAC Name1-[7-oxo-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3cnn(Cc4ccc(N5CCCC5=O)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C20H17N7O4/c28-16-2-1-7-25(16)14-5-3-12(4-6-14)10-26-17-15(9-22-26)23-20(24-18(17)29)27-11-13(8-21-27)19(30)31/h3-6,8-9,11H,1-2,7,10H2,(H,30,31)(H,23,24,29)
InChIKeyQLLIYVCLVYOUOB-UHFFFAOYSA-N
XLogP1.18
TPSA139.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(4-chloro-2-fluorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137128667
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-(piperidin-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137150378
1-[1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137018955
1-[7-oxo-1-(spiro[3.5]nonan-7-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137128322
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-[2-(2-chlorophenoxy)-2-methylpropyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137150390
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-[[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137019738
1-[5-[(3-carboxyphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylic acid
CID 157022869
1-[3-methyl-1-(naphthalen-2-ylmethyl)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137130591

Frequently Asked Questions

What is the IUPAC name of 1-[7-oxo-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 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) is 1-[7-oxo-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[7-oxo-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[7-oxo-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc3cnn(Cc4ccc(N5CCCC5=O)cc4)c3c(=O)[nH]2)c1.
What is the InChIKey of 1-[7-oxo-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is QLLIYVCLVYOUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O4/c28-16-2-1-7-25(16)14-5-3-12(4-6-14)10-26-17-15(9-22-26)23-20(24-18(17)29)27-11-13(8-21-27)19(30)31/h3-6,8-9,11H,1-2,7,10H2,(H,30,31)(H,23,24,29).
What are the key properties of 1-[7-oxo-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
1-[7-oxo-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 419.40 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-oxo-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137108105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).