ethyl 5-methoxy-2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate

C15H19N3O5 — CID 156704040

IUPACethyl 5-methoxy-2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1c(OC)nc2cc(C3CCOCC3)[nH]n2c1=O
InChIInChI=1S/C15H19N3O5/c1-3-23-15(20)12-13(21-2)16-11-8-10(17-18(11)14(12)19)9-4-6-22-7-5-9/h8-9,17H,3-7H2,1-2H3
InChIKeyGVGMNJHROHYIRM-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.10
Rot. Bonds4

About ethyl 5-methoxy-2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 5-methoxy-2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 156704040) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is ethyl 5-methoxy-2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methoxy-2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID156704040
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Nameethyl 5-methoxy-2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1c(OC)nc2cc(C3CCOCC3)[nH]n2c1=O
InChIInChI=1S/C15H19N3O5/c1-3-23-15(20)12-13(21-2)16-11-8-10(17-18(11)14(12)19)9-4-6-22-7-5-9/h8-9,17H,3-7H2,1-2H3
InChIKeyGVGMNJHROHYIRM-UHFFFAOYSA-N
XLogP1.10
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxy-2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methoxy-2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 156704040) is ethyl 5-methoxy-2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methoxy-2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methoxy-2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1c(OC)nc2cc(C3CCOCC3)[nH]n2c1=O.
What is the InChIKey of ethyl 5-methoxy-2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is GVGMNJHROHYIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-3-23-15(20)12-13(21-2)16-11-8-10(17-18(11)14(12)19)9-4-6-22-7-5-9/h8-9,17H,3-7H2,1-2H3.
What are the key properties of ethyl 5-methoxy-2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 5-methoxy-2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 321.33 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methoxy-2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 156704040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).