ethyl 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid

C31H27F9N8O6 — CID 159255001

IUPACethyl 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCOC(=O)c1cn(Cc2ccccn2)nc1C(F)(F)F.CCOC(=O)c1cn[nH]c1C(F)(F)F.O=C(O)c1cn(Cc2ccccn2)nc1C(F)(F)F
InChIInChI=1S/C13H12F3N3O2.C11H8F3N3O2.C7H7F3N2O2/c1-2-21-12(20)10-8-19(18-11(10)13(14,15)16)7-9-5-3-4-6-17-9;12-11(13,14)9-8(10(18)19)6-17(16-9)5-7-3-1-2-4-15-7;1-2-14-6(13)4-3-11-12-5(4)7(8,9)10/h3-6,8H,2,7H2,1H3;1-4,6H,5H2,(H,18,19);3H,2H2,1H3,(H,11,12)
InChIKeyKVTYFVBEUZYHAU-UHFFFAOYSA-N
MW778.59 g/mol
LogP6.17
Rot. Bonds9

About ethyl 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid

ethyl 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 159255001) has the molecular formula C31H27F9N8O6 and a molecular weight of 778.59 g/mol. Its IUPAC name is ethyl 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Nameethyl 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID159255001
Molecular FormulaC31H27F9N8O6
Molecular Weight778.59 g/mol
Exact Mass778.19
IUPAC Nameethyl 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCOC(=O)c1cn(Cc2ccccn2)nc1C(F)(F)F.CCOC(=O)c1cn[nH]c1C(F)(F)F.O=C(O)c1cn(Cc2ccccn2)nc1C(F)(F)F
InChIInChI=1S/C13H12F3N3O2.C11H8F3N3O2.C7H7F3N2O2/c1-2-21-12(20)10-8-19(18-11(10)13(14,15)16)7-9-5-3-4-6-17-9;12-11(13,14)9-8(10(18)19)6-17(16-9)5-7-3-1-2-4-15-7;1-2-14-6(13)4-3-11-12-5(4)7(8,9)10/h3-6,8H,2,7H2,1H3;1-4,6H,5H2,(H,18,19);3H,2H2,1H3,(H,11,12)
InChIKeyKVTYFVBEUZYHAU-UHFFFAOYSA-N
XLogP6.17
TPSA180.00 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.59
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze ethyl 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid with MolForge

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Related Compounds

Ethyl 1-[4-(4-pyridin-3-yltriazol-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132211985
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 1-[(6-fluoropyridin-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 121365009
Ethyl 1-[(6-fluoropyridin-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;1-[(6-fluoropyridin-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 121365150
1-[1-(6-Fluoropyridin-3-yl)-3-[1-[(6-fluoropyridin-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carbonyl]oxypropyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 139452111
Ethyl 1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 154690914
ethyl 1-[4-[(Z)-1-amino-2-[amino(pyridin-3-yl)amino]ethenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 155443614
ethyl 1-[4-[amino-[(Z)-2-amino-2-pyridin-3-ylethenyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 155443643
ethyl 1-[4-[amino-[(Z)-2-amino-2-pyridin-2-ylethenyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 155443724
Ethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate;1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 157465279

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of ethyl 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 159255001) is ethyl 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for ethyl 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for ethyl 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid is CCOC(=O)c1cn(Cc2ccccn2)nc1C(F)(F)F.CCOC(=O)c1cn[nH]c1C(F)(F)F.O=C(O)c1cn(Cc2ccccn2)nc1C(F)(F)F.
What is the InChIKey of ethyl 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is KVTYFVBEUZYHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2.C11H8F3N3O2.C7H7F3N2O2/c1-2-21-12(20)10-8-19(18-11(10)13(14,15)16)7-9-5-3-4-6-17-9;12-11(13,14)9-8(10(18)19)6-17(16-9)5-7-3-1-2-4-15-7;1-2-14-6(13)4-3-11-12-5(4)7(8,9)10/h3-6,8H,2,7H2,1H3;1-4,6H,5H2,(H,18,19);3H,2H2,1H3,(H,11,12).
What are the key properties of ethyl 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
ethyl 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 778.59 g/mol, XLogP of 6.17, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 159255001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).