1-[6-oxo-7-(3-phenoxypropyl)-1H-purin-2-yl]pyrazole-4-carboxylic acid

C18H16N6O4 — CID 156762264

IUPAC1-[6-oxo-7-(3-phenoxypropyl)-1H-purin-2-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3ncn(CCCOc4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C18H16N6O4/c25-16-14-15(21-18(22-16)24-10-12(9-20-24)17(26)27)19-11-23(14)7-4-8-28-13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8H2,(H,26,27)(H,21,22,25)
InChIKeyLHKHNEIZCMXUCH-UHFFFAOYSA-N
MW380.36 g/mol
LogP1.47
Rot. Bonds7

About 1-[6-oxo-7-(3-phenoxypropyl)-1H-purin-2-yl]pyrazole-4-carboxylic acid

1-[6-oxo-7-(3-phenoxypropyl)-1H-purin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 156762264) has the molecular formula C18H16N6O4 and a molecular weight of 380.36 g/mol. Its IUPAC name is 1-[6-oxo-7-(3-phenoxypropyl)-1H-purin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-oxo-7-(3-phenoxypropyl)-1H-purin-2-yl]pyrazole-4-carboxylic acid
PubChem CID156762264
Molecular FormulaC18H16N6O4
Molecular Weight380.36 g/mol
Exact Mass380.12
IUPAC Name1-[6-oxo-7-(3-phenoxypropyl)-1H-purin-2-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3ncn(CCCOc4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C18H16N6O4/c25-16-14-15(21-18(22-16)24-10-12(9-20-24)17(26)27)19-11-23(14)7-4-8-28-13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8H2,(H,26,27)(H,21,22,25)
InChIKeyLHKHNEIZCMXUCH-UHFFFAOYSA-N
XLogP1.47
TPSA127.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 51.47
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-(7-benzyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylic acid
CID 156762446
1-[7-[(3-fluorophenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid
CID 156762440
4-[[2-(4-methylpyrazol-1-yl)-6-oxo-1H-purin-7-yl]methyl]benzoic acid
CID 161058704
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-[9-(naphthalen-2-ylmethyl)-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid
CID 156762317
3-methyl-7-(5-phenoxypentyl)purine-2,6-dione
CID 54276959
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-(2-chlorophenoxy)-2-methylpropyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137150390
1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole-4-carboxylic acid
CID 152783651
1-[9-[(4-methylsulfanylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid
CID 156762463
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-[6-oxo-7-(3-phenoxypropyl)-1H-purin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-oxo-7-(3-phenoxypropyl)-1H-purin-2-yl]pyrazole-4-carboxylic acid (CID 156762264) is 1-[6-oxo-7-(3-phenoxypropyl)-1H-purin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-oxo-7-(3-phenoxypropyl)-1H-purin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-oxo-7-(3-phenoxypropyl)-1H-purin-2-yl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc3ncn(CCCOc4ccccc4)c3c(=O)[nH]2)c1.
What is the InChIKey of 1-[6-oxo-7-(3-phenoxypropyl)-1H-purin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is LHKHNEIZCMXUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O4/c25-16-14-15(21-18(22-16)24-10-12(9-20-24)17(26)27)19-11-23(14)7-4-8-28-13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8H2,(H,26,27)(H,21,22,25).
What are the key properties of 1-[6-oxo-7-(3-phenoxypropyl)-1H-purin-2-yl]pyrazole-4-carboxylic acid?
1-[6-oxo-7-(3-phenoxypropyl)-1H-purin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 380.36 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-oxo-7-(3-phenoxypropyl)-1H-purin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 156762264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).