ethyl 1-[(2-chloro-6-fluorophenyl)methyl]pyrazole-4-carboxylate

C13H12ClFN2O2 — CID 79970020

IUPACethyl 1-[(2-chloro-6-fluorophenyl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2c(F)cccc2Cl)c1
InChIInChI=1S/C13H12ClFN2O2/c1-2-19-13(18)9-6-16-17(7-9)8-10-11(14)4-3-5-12(10)15/h3-7H,2,8H2,1H3
InChIKeyYKKHUCVDEITAJS-UHFFFAOYSA-N
MW282.70 g/mol
LogP2.90
Rot. Bonds4

About ethyl 1-[(2-chloro-6-fluorophenyl)methyl]pyrazole-4-carboxylate

ethyl 1-[(2-chloro-6-fluorophenyl)methyl]pyrazole-4-carboxylate (PubChem CID 79970020) has the molecular formula C13H12ClFN2O2 and a molecular weight of 282.70 g/mol. Its IUPAC name is ethyl 1-[(2-chloro-6-fluorophenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-chloro-6-fluorophenyl)methyl]pyrazole-4-carboxylate
PubChem CID79970020
Molecular FormulaC13H12ClFN2O2
Molecular Weight282.70 g/mol
Exact Mass282.06
IUPAC Nameethyl 1-[(2-chloro-6-fluorophenyl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2c(F)cccc2Cl)c1
InChIInChI=1S/C13H12ClFN2O2/c1-2-19-13(18)9-6-16-17(7-9)8-10-11(14)4-3-5-12(10)15/h3-7H,2,8H2,1H3
InChIKeyYKKHUCVDEITAJS-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

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Related Compounds

ethyl 1-[(2-amino-6-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 81498624
ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 52560491
1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-amine;hydrochloride
CID 17349598
ethyl 1-[(3-amino-2-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 107347740
ethyl 1-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate
CID 170757143
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-ethoxybenzamide
CID 19410339
ethyl 1-(2,6-difluorophenyl)pyrazole-4-carboxylate
CID 135154885
ethyl 1-[(2-fluoro-4-methoxyphenyl)methyl]pyrazole-4-carboxylate
CID 102877159
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217
ethyl 1-[(2-aminophenyl)methyl]pyrazole-4-carboxylate
CID 81498202
ethyl 1-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
CID 58127819
ethyl 1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrazole-4-carboxylate
CID 56749713

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-chloro-6-fluorophenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(2-chloro-6-fluorophenyl)methyl]pyrazole-4-carboxylate (CID 79970020) is ethyl 1-[(2-chloro-6-fluorophenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2-chloro-6-fluorophenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(2-chloro-6-fluorophenyl)methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2c(F)cccc2Cl)c1.
What is the InChIKey of ethyl 1-[(2-chloro-6-fluorophenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is YKKHUCVDEITAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2/c1-2-19-13(18)9-6-16-17(7-9)8-10-11(14)4-3-5-12(10)15/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 1-[(2-chloro-6-fluorophenyl)methyl]pyrazole-4-carboxylate?
ethyl 1-[(2-chloro-6-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-[(2-chloro-6-fluorophenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 79970020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).