ethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylate

C13H13FN2O2 — CID 58752253

IUPACethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)n[nH]c1C
InChIInChI=1S/C13H13FN2O2/c1-3-18-13(17)11-8(2)15-16-12(11)9-4-6-10(14)7-5-9/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyIJQZWYDIBBLSIJ-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.70
Rot. Bonds3

About ethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylate

ethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylate (PubChem CID 58752253) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylate
PubChem CID58752253
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Nameethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)n[nH]c1C
InChIInChI=1S/C13H13FN2O2/c1-3-18-13(17)11-8(2)15-16-12(11)9-4-6-10(14)7-5-9/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyIJQZWYDIBBLSIJ-UHFFFAOYSA-N
XLogP2.70
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 644585
1H-Pyrazole-3-carboxylic acid, 5-phenyl-, ethyl ester
CID 138628
3-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid
CID 3465472
Ethyl 3-(4-fluorophenyl)-1h-pyrazole-5-carboxylate
CID 583549
Ethyl 3-amino-5-phenyl-1H-pyrazole-4-carboxylate
CID 868536
2-(3,5-Dimethyl-1H-pyrazol-4-ylazo)-benzoic acid methyl ester
CID 3744671
Methyl 4-((3,5-dimethyl-1H-pyrazol-4-yl)methyl)benzoate
CID 57926845
Ethyl 4-amino-5-(3-methylphenyl)-1H-pyrazole-3-carboxylate
CID 3045309
3-Pyrazolecarboxylic acid, 4-amino-5-phenyl-, ethyl ester
CID 3053481
methyl 5-(2-fluorophenyl)-1H-pyrazole-3-carboxylate
CID 25247502
ethyl 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate
CID 2422649
Methyl 5-(4-fluorophenyl)-1H-pyrazole-3-carboxylate
CID 718672

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylate (CID 58752253) is ethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)n[nH]c1C.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylate?
The InChIKey is IJQZWYDIBBLSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-3-18-13(17)11-8(2)15-16-12(11)9-4-6-10(14)7-5-9/h4-7H,3H2,1-2H3,(H,15,16).
What are the key properties of ethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylate?
ethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylate has a molecular weight of 248.26 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 58752253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).