2-[[3-(methoxymethyl)-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

C17H23F3N4O3S — CID 118743692

IUPAC2-[[3-(methoxymethyl)-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCOCc1nn(C(C)C)c2c1CCN(Cc1nccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4OS.C2HF3O2/c1-11(2)19-14-8-18(9-15-16-5-7-21-15)6-4-12(14)13(17-19)10-20-3;3-2(4,5)1(6)7/h5,7,11H,4,6,8-10H2,1-3H3;(H,6,7)
InChIKeyBBBGFGSAMGWIJI-UHFFFAOYSA-N
MW420.46 g/mol
LogP3.26
Rot. Bonds5

About 2-[[3-(methoxymethyl)-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

2-[[3-(methoxymethyl)-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 118743692) has the molecular formula C17H23F3N4O3S and a molecular weight of 420.46 g/mol. Its IUPAC name is 2-[[3-(methoxymethyl)-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[3-(methoxymethyl)-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID118743692
Molecular FormulaC17H23F3N4O3S
Molecular Weight420.46 g/mol
Exact Mass420.14
IUPAC Name2-[[3-(methoxymethyl)-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCOCc1nn(C(C)C)c2c1CCN(Cc1nccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4OS.C2HF3O2/c1-11(2)19-14-8-18(9-15-16-5-7-21-15)6-4-12(14)13(17-19)10-20-3;3-2(4,5)1(6)7/h5,7,11H,4,6,8-10H2,1-3H3;(H,6,7)
InChIKeyBBBGFGSAMGWIJI-UHFFFAOYSA-N
XLogP3.26
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-(methoxymethyl)-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole
CID 97381637
2-[[2-(cyclopropylmethyl)-4-(ethoxymethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118743818
2-[[4-(cyclopropylmethoxymethyl)-2-ethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118745411
2-[[7-(cyclopropylmethoxymethyl)-1-ethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745709
1-[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 118745894
2-[[1-(cyclopropylmethyl)-7-(ethoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745944
2-[[1-(cyclopropylmethyl)-7-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118746351
2-[[1-(cyclopropylmethyl)-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155824247
2-[[2-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155828623
1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 155829002
2-[[2-(cyclopropylmethyl)-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155830164
1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 155833302

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(methoxymethyl)-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[3-(methoxymethyl)-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 118743692) is 2-[[3-(methoxymethyl)-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[3-(methoxymethyl)-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[3-(methoxymethyl)-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is COCc1nn(C(C)C)c2c1CCN(Cc1nccs1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[3-(methoxymethyl)-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is BBBGFGSAMGWIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS.C2HF3O2/c1-11(2)19-14-8-18(9-15-16-5-7-21-15)6-4-12(14)13(17-19)10-20-3;3-2(4,5)1(6)7/h5,7,11H,4,6,8-10H2,1-3H3;(H,6,7).
What are the key properties of 2-[[3-(methoxymethyl)-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-[[3-(methoxymethyl)-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 420.46 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(methoxymethyl)-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).