[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

C16H19F3N4O4S — CID 118744688

IUPAC[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
SMILESCCn1ncc2c1C(COC)N(C(=O)c1cscn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N4O2S.C2HF3O2/c1-3-18-13-10(6-16-18)4-5-17(12(13)7-20-2)14(19)11-8-21-9-15-11;3-2(4,5)1(6)7/h6,8-9,12H,3-5,7H2,1-2H3;(H,6,7)
InChIKeyFRBSSKKSBUMLIM-UHFFFAOYSA-N
MW420.41 g/mol
LogP2.38
Rot. Bonds4

About [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

[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 (PubChem CID 118744688) has the molecular formula C16H19F3N4O4S and a molecular weight of 420.41 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID118744688
Molecular FormulaC16H19F3N4O4S
Molecular Weight420.41 g/mol
Exact Mass420.11
IUPAC Name[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
SMILESCCn1ncc2c1C(COC)N(C(=O)c1cscn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N4O2S.C2HF3O2/c1-3-18-13-10(6-16-18)4-5-17(12(13)7-20-2)14(19)11-8-21-9-15-11;3-2(4,5)1(6)7/h6,8-9,12H,3-5,7H2,1-2H3;(H,6,7)
InChIKeyFRBSSKKSBUMLIM-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCn1ncc2c1C(COC)N(C(=O)c1cscn1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is FRBSSKKSBUMLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S.C2HF3O2/c1-3-18-13-10(6-16-18)4-5-17(12(13)7-20-2)14(19)11-8-21-9-15-11;3-2(4,5)1(6)7/h6,8-9,12H,3-5,7H2,1-2H3;(H,6,7).
What are the key properties of [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?
[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 has a molecular weight of 420.41 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 118744688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).