ethyl 5-[(2-fluoro-3-methylphenoxy)methyl]-1-methylpyrazole-4-carboxylate

C15H17FN2O3 — CID 107655048

IUPACethyl 5-[(2-fluoro-3-methylphenoxy)methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1COc1cccc(C)c1F
InChIInChI=1S/C15H17FN2O3/c1-4-20-15(19)11-8-17-18(3)12(11)9-21-13-7-5-6-10(2)14(13)16/h5-8H,4,9H2,1-3H3
InChIKeyIRVUCBMMASGWPM-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.62
Rot. Bonds5

About ethyl 5-[(2-fluoro-3-methylphenoxy)methyl]-1-methylpyrazole-4-carboxylate

ethyl 5-[(2-fluoro-3-methylphenoxy)methyl]-1-methylpyrazole-4-carboxylate (PubChem CID 107655048) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is ethyl 5-[(2-fluoro-3-methylphenoxy)methyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-fluoro-3-methylphenoxy)methyl]-1-methylpyrazole-4-carboxylate
PubChem CID107655048
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Nameethyl 5-[(2-fluoro-3-methylphenoxy)methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1COc1cccc(C)c1F
InChIInChI=1S/C15H17FN2O3/c1-4-20-15(19)11-8-17-18(3)12(11)9-21-13-7-5-6-10(2)14(13)16/h5-8H,4,9H2,1-3H3
InChIKeyIRVUCBMMASGWPM-UHFFFAOYSA-N
XLogP2.62
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-methyl-5-(pyridin-3-yloxymethyl)pyrazole-4-carboxylate
CID 116629743
ethyl 5-[(4-iodophenoxy)methyl]-1-methylpyrazole-4-carboxylate
CID 116629673
ethyl 5-[(3,5-dichlorophenoxy)methyl]-1-methylpyrazole-4-carboxylate
CID 116629715
ethyl 1-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]pyrazole-4-carboxylate
CID 116629798
ethyl 1-methyl-5-[(1-propylpyrazol-4-yl)oxymethyl]pyrazole-4-carboxylate
CID 116800021
ethyl 5-(butoxymethyl)-1-methylpyrazole-4-carboxylate
CID 116629704
ethyl 1-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)pyrazole-4-carboxylate
CID 116629808
ethyl 5-[(3-ethylpentan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116631277
ethyl 1-methyl-5-(pyrimidin-2-ylsulfanylmethyl)pyrazole-4-carboxylate
CID 116629915
ethyl 1-methyl-5-[(4-methylphenyl)sulfinylmethyl]pyrazole-4-carboxylate
CID 116632493
ethyl 5-(2-butoxyethoxymethyl)-1-methylpyrazole-4-carboxylate
CID 116629640
ethyl 5-[(4-hydroxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate
CID 116629973

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-fluoro-3-methylphenoxy)methyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2-fluoro-3-methylphenoxy)methyl]-1-methylpyrazole-4-carboxylate (CID 107655048) is ethyl 5-[(2-fluoro-3-methylphenoxy)methyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2-fluoro-3-methylphenoxy)methyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2-fluoro-3-methylphenoxy)methyl]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1COc1cccc(C)c1F.
What is the InChIKey of ethyl 5-[(2-fluoro-3-methylphenoxy)methyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is IRVUCBMMASGWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3/c1-4-20-15(19)11-8-17-18(3)12(11)9-21-13-7-5-6-10(2)14(13)16/h5-8H,4,9H2,1-3H3.
What are the key properties of ethyl 5-[(2-fluoro-3-methylphenoxy)methyl]-1-methylpyrazole-4-carboxylate?
ethyl 5-[(2-fluoro-3-methylphenoxy)methyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 292.31 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-fluoro-3-methylphenoxy)methyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 107655048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).