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

C12H9ClF3N3O2 — CID 22172778

IUPACethyl 1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C12H9ClF3N3O2/c1-2-21-11(20)8-6-9(12(14,15)16)18-19(8)10-7(13)4-3-5-17-10/h3-6H,2H2,1H3
InChIKeyYCRJJHVXJHMJRD-UHFFFAOYSA-N
MW319.67 g/mol
LogP3.12
Rot. Bonds3

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

ethyl 1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxylate (PubChem CID 22172778) has the molecular formula C12H9ClF3N3O2 and a molecular weight of 319.67 g/mol. Its IUPAC name is ethyl 1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxylate
PubChem CID22172778
Molecular FormulaC12H9ClF3N3O2
Molecular Weight319.67 g/mol
Exact Mass319.03
IUPAC Nameethyl 1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C12H9ClF3N3O2/c1-2-21-11(20)8-6-9(12(14,15)16)18-19(8)10-7(13)4-3-5-17-10/h3-6H,2H2,1H3
InChIKeyYCRJJHVXJHMJRD-UHFFFAOYSA-N
XLogP3.12
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

1-(3-Chloropyridin-2-yl)-3-{[5-(trifluoromethyl)-2H-tetrazol-2-yl]methyl}-1H-pyrazole-5-carboxylic acid
CID 67289880
3-Bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic acid
CID 11587535
Ethyl 3-Bromo-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5-carboxylate
CID 11587974
(2-Amino-2-oxoethyl) 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 2470048
Methyl 3-(chloromethyl)-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylate
CID 49850068
3-Chloro-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5-carboxylic acid
CID 21107332
methyl 3-chloro-6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridine-2-carboxylate
CID 2028601
Methyl 1-(3-chloropyridin-2-yl)-3-(hydroxymethyl)-1H-pyrazole-5-carboxylate
CID 53235501
Ethyl 1-(3-chloropyridin-2-yl)-3-(trifluoromethyl)-1h-pyrazole-4-carboxylate
CID 129858195
Ethyl 1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 139235487
5-methyl-1-(pyridin-2-yl)-1H-pyrazole-3-carboxylic acid
CID 2726226
Ethyl 1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-4-carboxylate
CID 139238098

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxylate (CID 22172778) is ethyl 1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxylate is CCOC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of ethyl 1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxylate?
The InChIKey is YCRJJHVXJHMJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O2/c1-2-21-11(20)8-6-9(12(14,15)16)18-19(8)10-7(13)4-3-5-17-10/h3-6H,2H2,1H3.
What are the key properties of ethyl 1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxylate?
ethyl 1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxylate has a molecular weight of 319.67 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 22172778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).