ethyl 1-[(2-chloropyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate

C12H10ClF3N4O2 — CID 121366516

IUPACethyl 1-[(2-chloropyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2cnc(Cl)nc2)nc1C(F)(F)F
InChIInChI=1S/C12H10ClF3N4O2/c1-2-22-10(21)8-6-20(19-9(8)12(14,15)16)5-7-3-17-11(13)18-4-7/h3-4,6H,2,5H2,1H3
InChIKeySFHSIONYWMUTLA-UHFFFAOYSA-N
MW334.69 g/mol
LogP2.57
Rot. Bonds4

About ethyl 1-[(2-chloropyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[(2-chloropyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 121366516) has the molecular formula C12H10ClF3N4O2 and a molecular weight of 334.69 g/mol. Its IUPAC name is ethyl 1-[(2-chloropyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-chloropyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID121366516
Molecular FormulaC12H10ClF3N4O2
Molecular Weight334.69 g/mol
Exact Mass334.04
IUPAC Nameethyl 1-[(2-chloropyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2cnc(Cl)nc2)nc1C(F)(F)F
InChIInChI=1S/C12H10ClF3N4O2/c1-2-22-10(21)8-6-20(19-9(8)12(14,15)16)5-7-3-17-11(13)18-4-7/h3-4,6H,2,5H2,1H3
InChIKeySFHSIONYWMUTLA-UHFFFAOYSA-N
XLogP2.57
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.69
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 126676525
ethyl 1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 155948034
ethyl 1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 86778975
ethyl 1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 66678093
ethane;ethyl 1-[[4-(chloromethyl)phenyl]methyl]-3-methylpyrazole-4-carboxylate
CID 145301693
ethyl 4-methoxy-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134679107
2-[4-methoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 121213295
ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxylate
CID 134178614
ethyl 1-benzyl-3-(tert-butylcarbamoylamino)pyrazole-4-carboxylate
CID 22101122
ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-4-carboxylate
CID 69209130
ethyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 58542568
ethyl 1-benzyl-3-(2-oxoethyl)pyrazole-4-carboxylate
CID 135308878

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-chloropyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(2-chloropyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 121366516) is ethyl 1-[(2-chloropyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2-chloropyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(2-chloropyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2cnc(Cl)nc2)nc1C(F)(F)F.
What is the InChIKey of ethyl 1-[(2-chloropyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is SFHSIONYWMUTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N4O2/c1-2-22-10(21)8-6-20(19-9(8)12(14,15)16)5-7-3-17-11(13)18-4-7/h3-4,6H,2,5H2,1H3.
What are the key properties of ethyl 1-[(2-chloropyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[(2-chloropyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 334.69 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-chloropyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 121366516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).