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

C13H12FN5O3 — CID 161261750

IUPACethyl 1-(7-fluoro-4-methoxy-5H-pyrrolo[3,4-d]pyrimidin-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)C(F)=NC3)c1
InChIInChI=1S/C13H12FN5O3/c1-3-22-12(20)7-4-16-19(6-7)13-17-9-8(5-15-10(9)14)11(18-13)21-2/h4,6H,3,5H2,1-2H3
InChIKeyVCQJOGNJPIHYJM-UHFFFAOYSA-N
MW305.27 g/mol
LogP1.08
Rot. Bonds4

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

ethyl 1-(7-fluoro-4-methoxy-5H-pyrrolo[3,4-d]pyrimidin-2-yl)pyrazole-4-carboxylate (PubChem CID 161261750) has the molecular formula C13H12FN5O3 and a molecular weight of 305.27 g/mol. Its IUPAC name is ethyl 1-(7-fluoro-4-methoxy-5H-pyrrolo[3,4-d]pyrimidin-2-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(7-fluoro-4-methoxy-5H-pyrrolo[3,4-d]pyrimidin-2-yl)pyrazole-4-carboxylate
PubChem CID161261750
Molecular FormulaC13H12FN5O3
Molecular Weight305.27 g/mol
Exact Mass305.09
IUPAC Nameethyl 1-(7-fluoro-4-methoxy-5H-pyrrolo[3,4-d]pyrimidin-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)C(F)=NC3)c1
InChIInChI=1S/C13H12FN5O3/c1-3-22-12(20)7-4-16-19(6-7)13-17-9-8(5-15-10(9)14)11(18-13)21-2/h4,6H,3,5H2,1-2H3
InChIKeyVCQJOGNJPIHYJM-UHFFFAOYSA-N
XLogP1.08
TPSA91.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(7-fluoro-4-methoxy-5H-pyrrolo[3,4-d]pyrimidin-2-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(7-fluoro-4-methoxy-5H-pyrrolo[3,4-d]pyrimidin-2-yl)pyrazole-4-carboxylate (CID 161261750) is ethyl 1-(7-fluoro-4-methoxy-5H-pyrrolo[3,4-d]pyrimidin-2-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(7-fluoro-4-methoxy-5H-pyrrolo[3,4-d]pyrimidin-2-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(7-fluoro-4-methoxy-5H-pyrrolo[3,4-d]pyrimidin-2-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(n2)C(F)=NC3)c1.
What is the InChIKey of ethyl 1-(7-fluoro-4-methoxy-5H-pyrrolo[3,4-d]pyrimidin-2-yl)pyrazole-4-carboxylate?
The InChIKey is VCQJOGNJPIHYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5O3/c1-3-22-12(20)7-4-16-19(6-7)13-17-9-8(5-15-10(9)14)11(18-13)21-2/h4,6H,3,5H2,1-2H3.
What are the key properties of ethyl 1-(7-fluoro-4-methoxy-5H-pyrrolo[3,4-d]pyrimidin-2-yl)pyrazole-4-carboxylate?
ethyl 1-(7-fluoro-4-methoxy-5H-pyrrolo[3,4-d]pyrimidin-2-yl)pyrazole-4-carboxylate has a molecular weight of 305.27 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(7-fluoro-4-methoxy-5H-pyrrolo[3,4-d]pyrimidin-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 161261750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).