ethyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate

C13H13FN2O2 — CID 19768527

IUPACethyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)cc1-c1ccc(F)cc1
InChIInChI=1S/C13H13FN2O2/c1-3-18-13(17)12-11(8-16(2)15-12)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3
InChIKeyFRTBHKJDPQTSOL-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.40
Rot. Bonds3

About ethyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate

ethyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate (PubChem CID 19768527) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate
PubChem CID19768527
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Nameethyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)cc1-c1ccc(F)cc1
InChIInChI=1S/C13H13FN2O2/c1-3-18-13(17)12-11(8-16(2)15-12)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3
InChIKeyFRTBHKJDPQTSOL-UHFFFAOYSA-N
XLogP2.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-phenyl-1-(phenylmethyl)-1H-pyrazole-5-carboxylate
CID 3403603
Ethyl 1-(2-cyanoethyl)-3-phenylpyrazole-5-carboxylate
CID 2389332
4-Benzoyl-1-m-tolyl-1H-pyrazole-3-carboxylic acid ethyl ester
CID 706767
ethyl 1-benzyl-3-phenyl-1H-pyrazole-4-carboxylate
CID 827523
Ethyl 1-methyl-3-phenyl-1H-pyrazole-5-carboxylate
CID 4166529
2-oxo-2-phenylethyl 1-methyl-1H-pyrazole-3-carboxylate
CID 886795
ethyl 4-benzoyl-1-(4-methylphenyl)-1H-pyrazole-3-carboxylate
CID 11948801
Ethyl 1-benzyl-3-p-tolyl-1H-pyrazole-5-carboxylate
CID 15990984
Ethyl 4-[(tert-butylamino)methyl]-5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate
CID 162656674
2-oxo-2-phenylethyl 4-chloro-1-methyl-1H-pyrazole-3-carboxylate
CID 4402615
ethyl 4-phenyl-1H-pyrazole-3-carboxylate
CID 244544
Ethyl 1-methyl-5-phenyl-1h-pyrazole-4-carboxylate
CID 11831241

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate (CID 19768527) is ethyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate is CCOC(=O)c1nn(C)cc1-c1ccc(F)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate?
The InChIKey is FRTBHKJDPQTSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-3-18-13(17)12-11(8-16(2)15-12)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate?
ethyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate has a molecular weight of 248.26 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 19768527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).