ethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-4-carboxylate

C13H12ClFN2O2 — CID 114850269

IUPACethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(Cl)cc2F)c1
InChIInChI=1S/C13H12ClFN2O2/c1-2-19-13(18)10-6-16-17(8-10)7-9-3-4-11(14)5-12(9)15/h3-6,8H,2,7H2,1H3
InChIKeyDURZCACQVMTBCV-UHFFFAOYSA-N
MW282.70 g/mol
LogP2.90
Rot. Bonds4

About ethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-4-carboxylate

ethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-4-carboxylate (PubChem CID 114850269) has the molecular formula C13H12ClFN2O2 and a molecular weight of 282.70 g/mol. Its IUPAC name is ethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-4-carboxylate
PubChem CID114850269
Molecular FormulaC13H12ClFN2O2
Molecular Weight282.70 g/mol
Exact Mass282.06
IUPAC Nameethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(Cl)cc2F)c1
InChIInChI=1S/C13H12ClFN2O2/c1-2-19-13(18)10-6-16-17(8-10)7-9-3-4-11(14)5-12(9)15/h3-6,8H,2,7H2,1H3
InChIKeyDURZCACQVMTBCV-UHFFFAOYSA-N
XLogP2.90
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.70
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-4-carboxylate (CID 114850269) is ethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2ccc(Cl)cc2F)c1.
What is the InChIKey of ethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is DURZCACQVMTBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2/c1-2-19-13(18)10-6-16-17(8-10)7-9-3-4-11(14)5-12(9)15/h3-6,8H,2,7H2,1H3.
What are the key properties of ethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-4-carboxylate?
ethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 282.70 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 114850269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).