1-[9-(naphthalen-2-ylmethyl)-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid

C20H14N6O3 — CID 156762317

IUPAC1-[9-(naphthalen-2-ylmethyl)-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3c(ncn3Cc3ccc4ccccc4c3)c(=O)[nH]2)c1
InChIInChI=1S/C20H14N6O3/c27-18-16-17(23-20(24-18)26-10-15(8-22-26)19(28)29)25(11-21-16)9-12-5-6-13-3-1-2-4-14(13)7-12/h1-8,10-11H,9H2,(H,28,29)(H,23,24,27)
InChIKeyOCXUCQXMSKACIP-UHFFFAOYSA-N
MW386.37 g/mol
LogP2.20
Rot. Bonds4

About 1-[9-(naphthalen-2-ylmethyl)-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid

1-[9-(naphthalen-2-ylmethyl)-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 156762317) has the molecular formula C20H14N6O3 and a molecular weight of 386.37 g/mol. Its IUPAC name is 1-[9-(naphthalen-2-ylmethyl)-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[9-(naphthalen-2-ylmethyl)-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid
PubChem CID156762317
Molecular FormulaC20H14N6O3
Molecular Weight386.37 g/mol
Exact Mass386.11
IUPAC Name1-[9-(naphthalen-2-ylmethyl)-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3c(ncn3Cc3ccc4ccccc4c3)c(=O)[nH]2)c1
InChIInChI=1S/C20H14N6O3/c27-18-16-17(23-20(24-18)26-10-15(8-22-26)19(28)29)25(11-21-16)9-12-5-6-13-3-1-2-4-14(13)7-12/h1-8,10-11H,9H2,(H,28,29)(H,23,24,27)
InChIKeyOCXUCQXMSKACIP-UHFFFAOYSA-N
XLogP2.20
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[9-[(4-methylsulfanylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid
CID 156762463
1-[3-methyl-1-(naphthalen-2-ylmethyl)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137130591
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
1-[5-[(3-carboxyphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylic acid
CID 157022869
1-[6-oxo-7-(3-phenoxypropyl)-1H-purin-2-yl]pyrazole-4-carboxylic acid
CID 156762264
1-[7-oxo-2-[(2-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137108426
1-naphthalen-2-ylpyrazole-4-carboxylic acid
CID 53415770
1-[6-oxo-7-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-1H-purin-2-yl]pyrazole-4-carboxylic acid
CID 156762390
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-[1-[[4-(2-chlorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137093435
ethyl 1-(9-methyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylate
CID 156762319

Frequently Asked Questions

What is the IUPAC name of 1-[9-(naphthalen-2-ylmethyl)-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[9-(naphthalen-2-ylmethyl)-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid (CID 156762317) is 1-[9-(naphthalen-2-ylmethyl)-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[9-(naphthalen-2-ylmethyl)-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[9-(naphthalen-2-ylmethyl)-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc3c(ncn3Cc3ccc4ccccc4c3)c(=O)[nH]2)c1.
What is the InChIKey of 1-[9-(naphthalen-2-ylmethyl)-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is OCXUCQXMSKACIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6O3/c27-18-16-17(23-20(24-18)26-10-15(8-22-26)19(28)29)25(11-21-16)9-12-5-6-13-3-1-2-4-14(13)7-12/h1-8,10-11H,9H2,(H,28,29)(H,23,24,27).
What are the key properties of 1-[9-(naphthalen-2-ylmethyl)-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid?
1-[9-(naphthalen-2-ylmethyl)-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 386.37 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(naphthalen-2-ylmethyl)-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 156762317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).