ethyl 1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate

C13H11ClF3N3O3 — CID 21113392

IUPACethyl 1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(OCC(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C13H11ClF3N3O3/c1-2-22-12(21)9-6-10(23-7-13(15,16)17)19-20(9)11-8(14)4-3-5-18-11/h3-6H,2,7H2,1H3
InChIKeyLKZPECXGCWECKN-UHFFFAOYSA-N
MW349.70 g/mol
LogP3.04
Rot. Bonds5

About ethyl 1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate

ethyl 1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate (PubChem CID 21113392) has the molecular formula C13H11ClF3N3O3 and a molecular weight of 349.70 g/mol. Its IUPAC name is ethyl 1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate
PubChem CID21113392
Molecular FormulaC13H11ClF3N3O3
Molecular Weight349.70 g/mol
Exact Mass349.04
IUPAC Nameethyl 1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(OCC(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C13H11ClF3N3O3/c1-2-22-12(21)9-6-10(23-7-13(15,16)17)19-20(9)11-8(14)4-3-5-18-11/h3-6H,2,7H2,1H3
InChIKeyLKZPECXGCWECKN-UHFFFAOYSA-N
XLogP3.04
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.70
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 3-Bromo-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5-carboxylate
CID 11587974
Methyl 3-(chloromethyl)-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylate
CID 49850068
1-(3-chloropyridin-2-yl)-3-methoxy-1H-pyrazole-5-carboxylic acid
CID 50989286
Ethyl 1-(3-chloropyridin-2-yl)-3-(hydroxymethyl)-1H-pyrazole-5-carboxylate
CID 53240402
1-(3-Chloro-2-pyridinyl)-3-(2-propynyloxy)-1H-pyrazole-5-carboxylic acid
CID 86602665
ethyl 1-(3-chloro-2-pyridinyl)-3-(2-propynyloxy)-1H-pyrazole-5-carboxylate
CID 86602666
Ethyl 1-(3-chloropyridin-2-yl)-3-methoxy-1h-pyrazole-5-carboxylate
CID 129733186
3-Acetoxy-1-(3-chloropyridin-2-yl)-1h-pyrazole-5-carboxylic
CID 129823853
Ethyl 1-(3-chloro-2-pyridinyl)-3-(methylsulfanylmethyl)pyrazole-5-carboxylate
CID 139231718
1-(3-Chloropyridin-2-yl)-3-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-carboxylic acid
CID 21113385
Ethyl 1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylate
CID 22172778
1-[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid
CID 57474416

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate (CID 21113392) is ethyl 1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate is CCOC(=O)c1cc(OCC(F)(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of ethyl 1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate?
The InChIKey is LKZPECXGCWECKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O3/c1-2-22-12(21)9-6-10(23-7-13(15,16)17)19-20(9)11-8(14)4-3-5-18-11/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate?
ethyl 1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate has a molecular weight of 349.70 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate is sourced from PubChem (CID 21113392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).