ethyl 3-(2-fluoroethyl)-1-pyrimidin-2-ylpyrazole-4-carboxylate

C12H13FN4O2 — CID 170337411

IUPACethyl 3-(2-fluoroethyl)-1-pyrimidin-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ncccn2)nc1CCF
InChIInChI=1S/C12H13FN4O2/c1-2-19-11(18)9-8-17(16-10(9)4-5-13)12-14-6-3-7-15-12/h3,6-8H,2,4-5H2,1H3
InChIKeyJLFCTAQUKVOTBA-UHFFFAOYSA-N
MW264.26 g/mol
LogP1.35
Rot. Bonds5

About ethyl 3-(2-fluoroethyl)-1-pyrimidin-2-ylpyrazole-4-carboxylate

ethyl 3-(2-fluoroethyl)-1-pyrimidin-2-ylpyrazole-4-carboxylate (PubChem CID 170337411) has the molecular formula C12H13FN4O2 and a molecular weight of 264.26 g/mol. Its IUPAC name is ethyl 3-(2-fluoroethyl)-1-pyrimidin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-fluoroethyl)-1-pyrimidin-2-ylpyrazole-4-carboxylate
PubChem CID170337411
Molecular FormulaC12H13FN4O2
Molecular Weight264.26 g/mol
Exact Mass264.10
IUPAC Nameethyl 3-(2-fluoroethyl)-1-pyrimidin-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ncccn2)nc1CCF
InChIInChI=1S/C12H13FN4O2/c1-2-19-11(18)9-8-17(16-10(9)4-5-13)12-14-6-3-7-15-12/h3,6-8H,2,4-5H2,1H3
InChIKeyJLFCTAQUKVOTBA-UHFFFAOYSA-N
XLogP1.35
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-fluoroethyl)-1-pyrimidin-2-ylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-(2-fluoroethyl)-1-pyrimidin-2-ylpyrazole-4-carboxylate (CID 170337411) is ethyl 3-(2-fluoroethyl)-1-pyrimidin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(2-fluoroethyl)-1-pyrimidin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-(2-fluoroethyl)-1-pyrimidin-2-ylpyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ncccn2)nc1CCF.
What is the InChIKey of ethyl 3-(2-fluoroethyl)-1-pyrimidin-2-ylpyrazole-4-carboxylate?
The InChIKey is JLFCTAQUKVOTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2/c1-2-19-11(18)9-8-17(16-10(9)4-5-13)12-14-6-3-7-15-12/h3,6-8H,2,4-5H2,1H3.
What are the key properties of ethyl 3-(2-fluoroethyl)-1-pyrimidin-2-ylpyrazole-4-carboxylate?
ethyl 3-(2-fluoroethyl)-1-pyrimidin-2-ylpyrazole-4-carboxylate has a molecular weight of 264.26 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-fluoroethyl)-1-pyrimidin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 170337411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).