CID 171352742

C11H12N4NaO5 — CID 171352742

IUPAC—
SMILESCCOC(=O)c1nnc2c(C(=O)OCC)c[nH]n2c1=O.[Na]
InChIInChI=1S/C11H12N4O5.Na/c1-3-19-10(17)6-5-12-15-8(6)14-13-7(9(15)16)11(18)20-4-2;/h5,12H,3-4H2,1-2H3;
InChIKeyWKYKDTJNUJKDQL-UHFFFAOYSA-N
MW303.23 g/mol
LogP-0.61
Rot. Bonds4

About CID 171352742

CID 171352742 (PubChem CID 171352742) has the molecular formula C11H12N4NaO5 and a molecular weight of 303.23 g/mol.

Molecular Properties

Compound NameCID 171352742
PubChem CID171352742
Molecular FormulaC11H12N4NaO5
Molecular Weight303.23 g/mol
Exact Mass303.07
IUPAC Name—
SMILESCCOC(=O)c1nnc2c(C(=O)OCC)c[nH]n2c1=O.[Na]
InChIInChI=1S/C11H12N4O5.Na/c1-3-19-10(17)6-5-12-15-8(6)14-13-7(9(15)16)11(18)20-4-2;/h5,12H,3-4H2,1-2H3;
InChIKeyWKYKDTJNUJKDQL-UHFFFAOYSA-N
XLogP-0.61
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

diethyl 4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazine-3,8-dicarboxylate
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ethyl 3-diethoxyphosphoryl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate
CID 15401293
3-ethoxycarbonyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 67540522
ethyl 6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 54768557
ethyl 3-cyano-6-(2-hydroxyethyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 15549755
ethyl 3-cyano-7-oxo-6-propyl-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 90417375
ethyl 5-oxo-1H-[1,2,4]triazolo[3,4-c][1,2,4]triazine-6-carboxylate
CID 573452
ethyl 2-methyl-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate
CID 162494493
ethyl 2-(2-ethylsulfonylethyl)-3-oxo-1H-pyrazole-4-carboxylate
CID 82995312
ethyl 7-oxo-5-[[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 126824361
ethyl 3-(tert-butylamino)-2-(4-chlorophenyl)-5H-imidazo[1,2-b]pyrazole-7-carboxylate
CID 53380589
ethyl 5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 90110858

Frequently Asked Questions

What is the IUPAC name of CID 171352742?
The IUPAC name of CID 171352742 (CID 171352742) is not available.
What is the SMILES notation for CID 171352742?
The canonical SMILES for CID 171352742 is CCOC(=O)c1nnc2c(C(=O)OCC)c[nH]n2c1=O.[Na].
What is the InChIKey of CID 171352742?
The InChIKey is WKYKDTJNUJKDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O5.Na/c1-3-19-10(17)6-5-12-15-8(6)14-13-7(9(15)16)11(18)20-4-2;/h5,12H,3-4H2,1-2H3;.
What are the key properties of CID 171352742?
CID 171352742 has a molecular weight of 303.23 g/mol, XLogP of -0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171352742 is sourced from PubChem (CID 171352742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).