6-(2-methylpyrazol-3-yl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid

C21H22F3N7O2S — CID 155844970

IUPAC6-(2-methylpyrazol-3-yl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid
SMILESCn1nccc1-c1ccc2nnc(C3CCN(Cc4ccsc4)CC3)n2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N7S.C2HF3O2/c1-24-17(4-8-20-24)16-2-3-18-21-22-19(26(18)23-16)15-5-9-25(10-6-15)12-14-7-11-27-13-14;3-2(4,5)1(6)7/h2-4,7-8,11,13,15H,5-6,9-10,12H2,1H3;(H,6,7)
InChIKeyANBHFPUNSKMDOX-UHFFFAOYSA-N
MW493.52 g/mol
LogP3.60
Rot. Bonds4

About 6-(2-methylpyrazol-3-yl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid

6-(2-methylpyrazol-3-yl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid (PubChem CID 155844970) has the molecular formula C21H22F3N7O2S and a molecular weight of 493.52 g/mol. Its IUPAC name is 6-(2-methylpyrazol-3-yl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(2-methylpyrazol-3-yl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid
PubChem CID155844970
Molecular FormulaC21H22F3N7O2S
Molecular Weight493.52 g/mol
Exact Mass493.15
IUPAC Name6-(2-methylpyrazol-3-yl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid
SMILESCn1nccc1-c1ccc2nnc(C3CCN(Cc4ccsc4)CC3)n2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N7S.C2HF3O2/c1-24-17(4-8-20-24)16-2-3-18-21-22-19(26(18)23-16)15-5-9-25(10-6-15)12-14-7-11-27-13-14;3-2(4,5)1(6)7/h2-4,7-8,11,13,15H,5-6,9-10,12H2,1H3;(H,6,7)
InChIKeyANBHFPUNSKMDOX-UHFFFAOYSA-N
XLogP3.60
TPSA101.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(4-Benzyl-piperazin-1-yl)-(5-thiophen-2-yl-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidin-3-yl)-methanone
CID 1040117
(4-Methylpiperazin-1-yl)(5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 1070421
2-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]thieno[3,2-c]pyridine
CID 53262575
methyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 57379016
US10100058, Example 232
CID 134539755
Ethyl 4-{[5-(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}-1-piperazinecarboxylate
CID 1252530
5,6,7-trimethyl-2-[3-(1H-pyrrol-1-yl)-2-thienyl]pyrazolo[1,5-a]pyrimidine
CID 3782424
ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 155541388
ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate
CID 155545493
methyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate
CID 155556617
propan-2-yl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 155563406
propan-2-yl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate
CID 155569547

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpyrazol-3-yl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(2-methylpyrazol-3-yl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid (CID 155844970) is 6-(2-methylpyrazol-3-yl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(2-methylpyrazol-3-yl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(2-methylpyrazol-3-yl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid is Cn1nccc1-c1ccc2nnc(C3CCN(Cc4ccsc4)CC3)n2n1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(2-methylpyrazol-3-yl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid?
The InChIKey is ANBHFPUNSKMDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7S.C2HF3O2/c1-24-17(4-8-20-24)16-2-3-18-21-22-19(26(18)23-16)15-5-9-25(10-6-15)12-14-7-11-27-13-14;3-2(4,5)1(6)7/h2-4,7-8,11,13,15H,5-6,9-10,12H2,1H3;(H,6,7).
What are the key properties of 6-(2-methylpyrazol-3-yl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid?
6-(2-methylpyrazol-3-yl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid has a molecular weight of 493.52 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpyrazol-3-yl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).