4-chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid;dimethyl 4-chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2,3-dicarboxylate

C21H12Cl2F6N4O6 — CID 160730139

IUPAC4-chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid;dimethyl 4-chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2,3-dicarboxylate
SMILESCOC(=O)c1nn2cc(C(F)(F)F)cc(Cl)c2c1C(=O)OC.O=C(O)c1cc2c(Cl)cc(C(F)(F)F)cn2n1
InChIInChI=1S/C12H8ClF3N2O4.C9H4ClF3N2O2/c1-21-10(19)7-8(11(20)22-2)17-18-4-5(12(14,15)16)3-6(13)9(7)18;10-5-1-4(9(11,12)13)3-15-7(5)2-6(14-15)8(16)17/h3-4H,1-2H3;1-3H,(H,16,17)
InChIKeyRUFNGADPKHSVQD-UHFFFAOYSA-N
MW601.24 g/mol
LogP5.28
Rot. Bonds3

About 4-chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid;dimethyl 4-chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2,3-dicarboxylate

4-chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid;dimethyl 4-chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2,3-dicarboxylate (PubChem CID 160730139) has the molecular formula C21H12Cl2F6N4O6 and a molecular weight of 601.24 g/mol. Its IUPAC name is 4-chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid;dimethyl 4-chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Name4-chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid;dimethyl 4-chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2,3-dicarboxylate
PubChem CID160730139
Molecular FormulaC21H12Cl2F6N4O6
Molecular Weight601.24 g/mol
Exact Mass600.00
IUPAC Name4-chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid;dimethyl 4-chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2,3-dicarboxylate
SMILESCOC(=O)c1nn2cc(C(F)(F)F)cc(Cl)c2c1C(=O)OC.O=C(O)c1cc2c(Cl)cc(C(F)(F)F)cn2n1
InChIInChI=1S/C12H8ClF3N2O4.C9H4ClF3N2O2/c1-21-10(19)7-8(11(20)22-2)17-18-4-5(12(14,15)16)3-6(13)9(7)18;10-5-1-4(9(11,12)13)3-15-7(5)2-6(14-15)8(16)17/h3-4H,1-2H3;1-3H,(H,16,17)
InChIKeyRUFNGADPKHSVQD-UHFFFAOYSA-N
XLogP5.28
TPSA124.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.24
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(6-Chloro-2-propan-2-ylpyrazolo[1,5-a]pyridin-4-yl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 57390334
Methyl 6-[(6-chloro-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylate
CID 86704830
Methyl 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine-3-carboxylate
CID 57633646
6-[[6-Chloro-2-(3-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid
CID 60151281
Dimethyl 5-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2,3-dicarboxylate
CID 67112511
Methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine-3-carboxylate
CID 69402285
1-[(2-Chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine-3-carboxylic acid
CID 69403054
1-[(4-Chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine-3-carboxylic acid
CID 69403838
Methyl 1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine-3-carboxylate
CID 69404764
4-Chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid
CID 118499339
Dimethyl 4-chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2,3-dicarboxylate
CID 118499508
6-[[6-Chloro-2-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid
CID 123165587

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid;dimethyl 4-chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2,3-dicarboxylate?
The IUPAC name of 4-chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid;dimethyl 4-chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2,3-dicarboxylate (CID 160730139) is 4-chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid;dimethyl 4-chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2,3-dicarboxylate.
What is the SMILES notation for 4-chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid;dimethyl 4-chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2,3-dicarboxylate?
The canonical SMILES for 4-chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid;dimethyl 4-chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2,3-dicarboxylate is COC(=O)c1nn2cc(C(F)(F)F)cc(Cl)c2c1C(=O)OC.O=C(O)c1cc2c(Cl)cc(C(F)(F)F)cn2n1.
What is the InChIKey of 4-chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid;dimethyl 4-chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2,3-dicarboxylate?
The InChIKey is RUFNGADPKHSVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O4.C9H4ClF3N2O2/c1-21-10(19)7-8(11(20)22-2)17-18-4-5(12(14,15)16)3-6(13)9(7)18;10-5-1-4(9(11,12)13)3-15-7(5)2-6(14-15)8(16)17/h3-4H,1-2H3;1-3H,(H,16,17).
What are the key properties of 4-chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid;dimethyl 4-chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2,3-dicarboxylate?
4-chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid;dimethyl 4-chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2,3-dicarboxylate has a molecular weight of 601.24 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid;dimethyl 4-chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2,3-dicarboxylate is sourced from PubChem (CID 160730139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).