ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(2-chloro-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate

C26H22Cl2F6N6O4 — CID 160934301

IUPACethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(2-chloro-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(Cl)ncc2C)c1C(F)(F)F.CCOC(=O)c1cnn(-c2ccnc(Cl)c2C)c1C(F)(F)F
InChIInChI=1S/2C13H11ClF3N3O2/c1-3-22-12(21)8-6-19-20(11(8)13(15,16)17)9-4-10(14)18-5-7(9)2;1-3-22-12(21)8-6-19-20(10(8)13(15,16)17)9-4-5-18-11(14)7(9)2/h2*4-6H,3H2,1-2H3
InChIKeySTRFLBRLJGGDPI-UHFFFAOYSA-N
MW667.39 g/mol
LogP6.85
Rot. Bonds6

About ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(2-chloro-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(2-chloro-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 160934301) has the molecular formula C26H22Cl2F6N6O4 and a molecular weight of 667.39 g/mol. Its IUPAC name is ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(2-chloro-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(2-chloro-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID160934301
Molecular FormulaC26H22Cl2F6N6O4
Molecular Weight667.39 g/mol
Exact Mass666.10
IUPAC Nameethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(2-chloro-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(Cl)ncc2C)c1C(F)(F)F.CCOC(=O)c1cnn(-c2ccnc(Cl)c2C)c1C(F)(F)F
InChIInChI=1S/2C13H11ClF3N3O2/c1-3-22-12(21)8-6-19-20(11(8)13(15,16)17)9-4-10(14)18-5-7(9)2;1-3-22-12(21)8-6-19-20(10(8)13(15,16)17)9-4-5-18-11(14)7(9)2/h2*4-6H,3H2,1-2H3
InChIKeySTRFLBRLJGGDPI-UHFFFAOYSA-N
XLogP6.85
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.39
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(2-chloro-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate with MolForge

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Related Compounds

Ethyl 1-[4-[1-(4-chlorophenyl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132211786
Ethyl 1-[4-(1-pyridin-4-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132211827
Ethyl 1-[4-(1-pyridin-3-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132211868
Ethyl 1-[4-[1-(3-fluoropyridin-4-yl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132211957
Ethyl 1-[4-(4-pyridin-3-yltriazol-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132211985
Ethyl 1-[4-[4-(4-chlorophenyl)triazol-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132224404
Ethyl 1-[4-(4-pyridin-2-yltriazol-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132224447
Ethyl 1-[4-(4-pyridin-4-yltriazol-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 139532520
Ethyl 1-[4-[4-(3-fluoropyridin-4-yl)triazol-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 139543843
Ethyl 3-(6-chloro-3-pyridinyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 125510957
Ethyl 1-pyridin-4-yl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 57963772
Ethyl 1-pyridin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 63235362

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(2-chloro-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(2-chloro-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 160934301) is ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(2-chloro-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(2-chloro-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(2-chloro-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(Cl)ncc2C)c1C(F)(F)F.CCOC(=O)c1cnn(-c2ccnc(Cl)c2C)c1C(F)(F)F.
What is the InChIKey of ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(2-chloro-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is STRFLBRLJGGDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H11ClF3N3O2/c1-3-22-12(21)8-6-19-20(11(8)13(15,16)17)9-4-10(14)18-5-7(9)2;1-3-22-12(21)8-6-19-20(10(8)13(15,16)17)9-4-5-18-11(14)7(9)2/h2*4-6H,3H2,1-2H3.
What are the key properties of ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(2-chloro-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(2-chloro-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 667.39 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(2-chloro-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 160934301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).