[7-(ethoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C16H19F3N4O4S — CID 118745139

IUPAC[7-(ethoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCOCC1CN(C(=O)c2cscn2)Cc2cn(C)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N4O2S.C2HF3O2/c1-3-20-7-11-6-18(14(19)12-8-21-9-15-12)5-10-4-17(2)16-13(10)11;3-2(4,5)1(6)7/h4,8-9,11H,3,5-7H2,1-2H3;(H,6,7)
InChIKeyJDDKCLUBEKXNMQ-UHFFFAOYSA-N
MW420.41 g/mol
LogP2.29
Rot. Bonds4

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

[7-(ethoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118745139) has the molecular formula C16H19F3N4O4S and a molecular weight of 420.41 g/mol. Its IUPAC name is [7-(ethoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[7-(ethoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118745139
Molecular FormulaC16H19F3N4O4S
Molecular Weight420.41 g/mol
Exact Mass420.11
IUPAC Name[7-(ethoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCOCC1CN(C(=O)c2cscn2)Cc2cn(C)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N4O2S.C2HF3O2/c1-3-20-7-11-6-18(14(19)12-8-21-9-15-12)5-10-4-17(2)16-13(10)11;3-2(4,5)1(6)7/h4,8-9,11H,3,5-7H2,1-2H3;(H,6,7)
InChIKeyJDDKCLUBEKXNMQ-UHFFFAOYSA-N
XLogP2.29
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [7-(ethoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[[7-(cyclopropylmethoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-2-methyl-1,3-thiazole
CID 118740924
[1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone
CID 118741019
[7-(methoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone
CID 118744367
[1-ethyl-7-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone
CID 118744689
[1-ethyl-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone
CID 118745122
[7-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone
CID 118745124
[7-(ethoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone
CID 118745140
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
[7-(methoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 118744366
[1-ethyl-7-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 118744688
[1-ethyl-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 118745121
[7-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 118745123

Frequently Asked Questions

What is the IUPAC name of [7-(ethoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [7-(ethoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 118745139) is [7-(ethoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [7-(ethoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [7-(ethoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is CCOCC1CN(C(=O)c2cscn2)Cc2cn(C)nc21.O=C(O)C(F)(F)F.
What is the InChIKey of [7-(ethoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is JDDKCLUBEKXNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S.C2HF3O2/c1-3-20-7-11-6-18(14(19)12-8-21-9-15-12)5-10-4-17(2)16-13(10)11;3-2(4,5)1(6)7/h4,8-9,11H,3,5-7H2,1-2H3;(H,6,7).
What are the key properties of [7-(ethoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[7-(ethoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 420.41 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(ethoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).