methyl 2-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)acetate

C8H7ClN4O2 — CID 52908216

IUPACmethyl 2-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)acetate
SMILESCOC(=O)Cn1ncc2c(Cl)ncnc21
InChIInChI=1S/C8H7ClN4O2/c1-15-6(14)3-13-8-5(2-12-13)7(9)10-4-11-8/h2,4H,3H2,1H3
InChIKeyDXGYHPGWRMBPBX-UHFFFAOYSA-N
MW226.62 g/mol
LogP0.65
Rot. Bonds2

About methyl 2-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)acetate

methyl 2-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)acetate (PubChem CID 52908216) has the molecular formula C8H7ClN4O2 and a molecular weight of 226.62 g/mol. Its IUPAC name is methyl 2-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)acetate
PubChem CID52908216
Molecular FormulaC8H7ClN4O2
Molecular Weight226.62 g/mol
Exact Mass226.03
IUPAC Namemethyl 2-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)acetate
SMILESCOC(=O)Cn1ncc2c(Cl)ncnc21
InChIInChI=1S/C8H7ClN4O2/c1-15-6(14)3-13-8-5(2-12-13)7(9)10-4-11-8/h2,4H,3H2,1H3
InChIKeyDXGYHPGWRMBPBX-UHFFFAOYSA-N
XLogP0.65
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.62
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)acetate?
The IUPAC name of methyl 2-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)acetate (CID 52908216) is methyl 2-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)acetate.
What is the SMILES notation for methyl 2-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)acetate?
The canonical SMILES for methyl 2-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)acetate is COC(=O)Cn1ncc2c(Cl)ncnc21.
What is the InChIKey of methyl 2-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)acetate?
The InChIKey is DXGYHPGWRMBPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4O2/c1-15-6(14)3-13-8-5(2-12-13)7(9)10-4-11-8/h2,4H,3H2,1H3.
What are the key properties of methyl 2-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)acetate?
methyl 2-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)acetate has a molecular weight of 226.62 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)acetate is sourced from PubChem (CID 52908216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).