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

C21H20N6O4 — CID 137018955

IUPAC1-[1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3cnn(CCCOc4ccc5c(c4)CCC5)c3c(=O)[nH]2)c1
InChIInChI=1S/C21H20N6O4/c28-19-18-17(24-21(25-19)27-12-15(10-22-27)20(29)30)11-23-26(18)7-2-8-31-16-6-5-13-3-1-4-14(13)9-16/h5-6,9-12H,1-4,7-8H2,(H,29,30)(H,24,25,28)
InChIKeyLYHUTVGPYHGJRW-UHFFFAOYSA-N
MW420.43 g/mol
LogP1.96
Rot. Bonds7

About 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

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 (PubChem CID 137018955) has the molecular formula C21H20N6O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID137018955
Molecular FormulaC21H20N6O4
Molecular Weight420.43 g/mol
Exact Mass420.15
IUPAC Name1-[1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3cnn(CCCOc4ccc5c(c4)CCC5)c3c(=O)[nH]2)c1
InChIInChI=1S/C21H20N6O4/c28-19-18-17(24-21(25-19)27-12-15(10-22-27)20(29)30)11-23-26(18)7-2-8-31-16-6-5-13-3-1-4-14(13)9-16/h5-6,9-12H,1-4,7-8H2,(H,29,30)(H,24,25,28)
InChIKeyLYHUTVGPYHGJRW-UHFFFAOYSA-N
XLogP1.96
TPSA127.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[6-oxo-7-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-1H-purin-2-yl]pyrazole-4-carboxylic acid
CID 156762390
1-[1-[3-[(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 144577802
1-[1-[(2S)-4-methylpentan-2-yl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137120301
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-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole-4-carboxylic acid
CID 152783651
1-[1-(cyclohexylmethyl)-3-ethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137128677
1-(7-chloro-6-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid
CID 142764582
1-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]pyrrolidin-2-one
CID 82132664
1-[7-[(3-fluorophenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid
CID 156762440
1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]piperidine-2-carboxylic acid
CID 82224165
[1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 67697649
1-(1-oxo-2,7-dihydropyrrolo[3,2-f]quinazolin-3-yl)pyrazole-4-carboxylic acid
CID 135860558

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1cnn(-c2nc3cnn(CCCOc4ccc5c(c4)CCC5)c3c(=O)[nH]2)c1.
What is the InChIKey of 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?
The InChIKey is LYHUTVGPYHGJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4/c28-19-18-17(24-21(25-19)27-12-15(10-22-27)20(29)30)11-23-26(18)7-2-8-31-16-6-5-13-3-1-4-14(13)9-16/h5-6,9-12H,1-4,7-8H2,(H,29,30)(H,24,25,28).
What are the key properties of 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?
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 has a molecular weight of 420.43 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137018955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).