ethyl 1-(3-fluoro-7-methoxy-2H-pyrazolo[4,3-d]pyrimidin-5-yl)pyrazole-4-carboxylate

C12H11FN6O3 — CID 118323891

IUPACethyl 1-(3-fluoro-7-methoxy-2H-pyrazolo[4,3-d]pyrimidin-5-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3n[nH]c(F)c3n2)c1
InChIInChI=1S/C12H11FN6O3/c1-3-22-11(20)6-4-14-19(5-6)12-15-7-8(10(16-12)21-2)17-18-9(7)13/h4-5H,3H2,1-2H3,(H,17,18)
InChIKeyVGXGVASXEWZBPU-UHFFFAOYSA-N
MW306.26 g/mol
LogP0.86
Rot. Bonds4

About ethyl 1-(3-fluoro-7-methoxy-2H-pyrazolo[4,3-d]pyrimidin-5-yl)pyrazole-4-carboxylate

ethyl 1-(3-fluoro-7-methoxy-2H-pyrazolo[4,3-d]pyrimidin-5-yl)pyrazole-4-carboxylate (PubChem CID 118323891) has the molecular formula C12H11FN6O3 and a molecular weight of 306.26 g/mol. Its IUPAC name is ethyl 1-(3-fluoro-7-methoxy-2H-pyrazolo[4,3-d]pyrimidin-5-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-fluoro-7-methoxy-2H-pyrazolo[4,3-d]pyrimidin-5-yl)pyrazole-4-carboxylate
PubChem CID118323891
Molecular FormulaC12H11FN6O3
Molecular Weight306.26 g/mol
Exact Mass306.09
IUPAC Nameethyl 1-(3-fluoro-7-methoxy-2H-pyrazolo[4,3-d]pyrimidin-5-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3n[nH]c(F)c3n2)c1
InChIInChI=1S/C12H11FN6O3/c1-3-22-11(20)6-4-14-19(5-6)12-15-7-8(10(16-12)21-2)17-18-9(7)13/h4-5H,3H2,1-2H3,(H,17,18)
InChIKeyVGXGVASXEWZBPU-UHFFFAOYSA-N
XLogP0.86
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-fluoro-7-methoxy-2H-pyrazolo[4,3-d]pyrimidin-5-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(3-fluoro-7-methoxy-2H-pyrazolo[4,3-d]pyrimidin-5-yl)pyrazole-4-carboxylate (CID 118323891) is ethyl 1-(3-fluoro-7-methoxy-2H-pyrazolo[4,3-d]pyrimidin-5-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-fluoro-7-methoxy-2H-pyrazolo[4,3-d]pyrimidin-5-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3-fluoro-7-methoxy-2H-pyrazolo[4,3-d]pyrimidin-5-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3n[nH]c(F)c3n2)c1.
What is the InChIKey of ethyl 1-(3-fluoro-7-methoxy-2H-pyrazolo[4,3-d]pyrimidin-5-yl)pyrazole-4-carboxylate?
The InChIKey is VGXGVASXEWZBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN6O3/c1-3-22-11(20)6-4-14-19(5-6)12-15-7-8(10(16-12)21-2)17-18-9(7)13/h4-5H,3H2,1-2H3,(H,17,18).
What are the key properties of ethyl 1-(3-fluoro-7-methoxy-2H-pyrazolo[4,3-d]pyrimidin-5-yl)pyrazole-4-carboxylate?
ethyl 1-(3-fluoro-7-methoxy-2H-pyrazolo[4,3-d]pyrimidin-5-yl)pyrazole-4-carboxylate has a molecular weight of 306.26 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-fluoro-7-methoxy-2H-pyrazolo[4,3-d]pyrimidin-5-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 118323891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).