ethyl 5-(2-fluoroethoxy)-1-methylpyrazole-4-carboxylate

C9H13FN2O3 — CID 119054970

IUPACethyl 5-(2-fluoroethoxy)-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1OCCF
InChIInChI=1S/C9H13FN2O3/c1-3-14-9(13)7-6-11-12(2)8(7)15-5-4-10/h6H,3-5H2,1-2H3
InChIKeyPTGBSMMVNRQZJD-UHFFFAOYSA-N
MW216.21 g/mol
LogP0.95
Rot. Bonds5

About ethyl 5-(2-fluoroethoxy)-1-methylpyrazole-4-carboxylate

ethyl 5-(2-fluoroethoxy)-1-methylpyrazole-4-carboxylate (PubChem CID 119054970) has the molecular formula C9H13FN2O3 and a molecular weight of 216.21 g/mol. Its IUPAC name is ethyl 5-(2-fluoroethoxy)-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-fluoroethoxy)-1-methylpyrazole-4-carboxylate
PubChem CID119054970
Molecular FormulaC9H13FN2O3
Molecular Weight216.21 g/mol
Exact Mass216.09
IUPAC Nameethyl 5-(2-fluoroethoxy)-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1OCCF
InChIInChI=1S/C9H13FN2O3/c1-3-14-9(13)7-6-11-12(2)8(7)15-5-4-10/h6H,3-5H2,1-2H3
InChIKeyPTGBSMMVNRQZJD-UHFFFAOYSA-N
XLogP0.95
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 5-(3-methoxypropanoylamino)-1-methylpyrazole-4-carboxylate
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ethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630781
ethyl 5-[[bis(2-methoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylate
CID 116631873
ethyl 1-methyl-5-(pyrimidin-2-ylsulfanylmethyl)pyrazole-4-carboxylate
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ethyl 4-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)amino]-2-methylpyrimidine-5-carboxylate
CID 108775876
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-fluoroethoxy)-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-fluoroethoxy)-1-methylpyrazole-4-carboxylate (CID 119054970) is ethyl 5-(2-fluoroethoxy)-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-fluoroethoxy)-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-fluoroethoxy)-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1OCCF.
What is the InChIKey of ethyl 5-(2-fluoroethoxy)-1-methylpyrazole-4-carboxylate?
The InChIKey is PTGBSMMVNRQZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2O3/c1-3-14-9(13)7-6-11-12(2)8(7)15-5-4-10/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 5-(2-fluoroethoxy)-1-methylpyrazole-4-carboxylate?
ethyl 5-(2-fluoroethoxy)-1-methylpyrazole-4-carboxylate has a molecular weight of 216.21 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-fluoroethoxy)-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 119054970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).