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

C13H13FN2O2 — CID 69402118

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

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

ethyl 3-(4-fluorophenyl)-4-methyl-1H-pyrazole-5-carboxylate (PubChem CID 69402118) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-4-methyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-4-methyl-1H-pyrazole-5-carboxylate
PubChem CID69402118
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Nameethyl 3-(4-fluorophenyl)-4-methyl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nc(-c2ccc(F)cc2)c1C
InChIInChI=1S/C13H13FN2O2/c1-3-18-13(17)12-8(2)11(15-16-12)9-4-6-10(14)7-5-9/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyAFCAYVHQDUYAEP-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

ethane;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate
CID 171093697
ethyl 3-(4-methylphenyl)-4-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate
CID 88573602
ethyl 3,5-bis(4-methylphenyl)-4-oxo-1H-pyridazine-6-carboxylate
CID 132961393
ethyl 4-(aminomethyl)-3-phenyl-1H-pyrazole-5-carboxylate
CID 91501788
chloromethyl 3-(4-fluorophenyl)-4-hydroxy-1H-pyrazole-5-carboxylate
CID 134440132
ethyl 4-chloro-3-(4-nitrophenyl)-1H-pyrazole-5-carboxylate
CID 626447
ethyl 4-butoxy-3-phenyl-1H-pyrazole-5-carboxylate
CID 70245232
ethyl 5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxylate
CID 68709761
4-amino-3-(4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 13303408
[3-(4-fluorophenyl)-4-methyl-1H-pyrazol-5-yl]methanamine
CID 83848218
ethyl 2-(4-fluorophenyl)benzoate
CID 43840259
ethyl 3,4-bis(4-fluorophenyl)-1H-pyrrole-2-carboxylate
CID 14498216

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-4-methyl-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-4-methyl-1H-pyrazole-5-carboxylate (CID 69402118) is ethyl 3-(4-fluorophenyl)-4-methyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-4-methyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-4-methyl-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]nc(-c2ccc(F)cc2)c1C.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-4-methyl-1H-pyrazole-5-carboxylate?
The InChIKey is AFCAYVHQDUYAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-3-18-13(17)12-8(2)11(15-16-12)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)-4-methyl-1H-pyrazole-5-carboxylate?
ethyl 3-(4-fluorophenyl)-4-methyl-1H-pyrazole-5-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)-4-methyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 69402118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).