ethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-4H-pyrazole-4-carboxylate

C13H12ClFN2O2 — CID 59119343

IUPACethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-4H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1C(C)=NN=C1c1c(F)cccc1Cl
InChIInChI=1S/C13H12ClFN2O2/c1-3-19-13(18)10-7(2)16-17-12(10)11-8(14)5-4-6-9(11)15/h4-6,10H,3H2,1-2H3
InChIKeyWKXCCKIOOOEQFN-UHFFFAOYSA-N
MW282.70 g/mol
LogP2.84
Rot. Bonds3

About ethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-4H-pyrazole-4-carboxylate

ethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-4H-pyrazole-4-carboxylate (PubChem CID 59119343) has the molecular formula C13H12ClFN2O2 and a molecular weight of 282.70 g/mol. Its IUPAC name is ethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-4H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-4H-pyrazole-4-carboxylate
PubChem CID59119343
Molecular FormulaC13H12ClFN2O2
Molecular Weight282.70 g/mol
Exact Mass282.06
IUPAC Nameethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-4H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1C(C)=NN=C1c1c(F)cccc1Cl
InChIInChI=1S/C13H12ClFN2O2/c1-3-19-13(18)10-7(2)16-17-12(10)11-8(14)5-4-6-9(11)15/h4-6,10H,3H2,1-2H3
InChIKeyWKXCCKIOOOEQFN-UHFFFAOYSA-N
XLogP2.84
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.70
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-4H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-4H-pyrazole-4-carboxylate (CID 59119343) is ethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-4H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-4H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-4H-pyrazole-4-carboxylate is CCOC(=O)C1C(C)=NN=C1c1c(F)cccc1Cl.
What is the InChIKey of ethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-4H-pyrazole-4-carboxylate?
The InChIKey is WKXCCKIOOOEQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2/c1-3-19-13(18)10-7(2)16-17-12(10)11-8(14)5-4-6-9(11)15/h4-6,10H,3H2,1-2H3.
What are the key properties of ethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-4H-pyrazole-4-carboxylate?
ethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-4H-pyrazole-4-carboxylate has a molecular weight of 282.70 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-4H-pyrazole-4-carboxylate is sourced from PubChem (CID 59119343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).