(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 6-methoxypyrazine-2-carboxylate

C14H10N6O4 — CID 167756699

IUPAC(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 6-methoxypyrazine-2-carboxylate
SMILESCOc1cncc(C(=O)OCc2cc(=O)n3[nH]cc(C#N)c3n2)n1
InChIInChI=1S/C14H10N6O4/c1-23-11-6-16-5-10(19-11)14(22)24-7-9-2-12(21)20-13(18-9)8(3-15)4-17-20/h2,4-6,17H,7H2,1H3
InChIKeyQILDNPCXPURSFV-UHFFFAOYSA-N
MW326.27 g/mol
LogP0.05
Rot. Bonds4

About (3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 6-methoxypyrazine-2-carboxylate

(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 6-methoxypyrazine-2-carboxylate (PubChem CID 167756699) has the molecular formula C14H10N6O4 and a molecular weight of 326.27 g/mol. Its IUPAC name is (3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 6-methoxypyrazine-2-carboxylate.

Molecular Properties

Compound Name(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 6-methoxypyrazine-2-carboxylate
PubChem CID167756699
Molecular FormulaC14H10N6O4
Molecular Weight326.27 g/mol
Exact Mass326.08
IUPAC Name(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 6-methoxypyrazine-2-carboxylate
SMILESCOc1cncc(C(=O)OCc2cc(=O)n3[nH]cc(C#N)c3n2)n1
InChIInChI=1S/C14H10N6O4/c1-23-11-6-16-5-10(19-11)14(22)24-7-9-2-12(21)20-13(18-9)8(3-15)4-17-20/h2,4-6,17H,7H2,1H3
InChIKeyQILDNPCXPURSFV-UHFFFAOYSA-N
XLogP0.05
TPSA135.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 6-methoxypyrazine-2-carboxylate?
The IUPAC name of (3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 6-methoxypyrazine-2-carboxylate (CID 167756699) is (3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 6-methoxypyrazine-2-carboxylate.
What is the SMILES notation for (3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 6-methoxypyrazine-2-carboxylate?
The canonical SMILES for (3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 6-methoxypyrazine-2-carboxylate is COc1cncc(C(=O)OCc2cc(=O)n3[nH]cc(C#N)c3n2)n1.
What is the InChIKey of (3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 6-methoxypyrazine-2-carboxylate?
The InChIKey is QILDNPCXPURSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6O4/c1-23-11-6-16-5-10(19-11)14(22)24-7-9-2-12(21)20-13(18-9)8(3-15)4-17-20/h2,4-6,17H,7H2,1H3.
What are the key properties of (3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 6-methoxypyrazine-2-carboxylate?
(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 6-methoxypyrazine-2-carboxylate has a molecular weight of 326.27 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 6-methoxypyrazine-2-carboxylate is sourced from PubChem (CID 167756699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).