N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

C16H19F3N4O5S — CID 155842250

IUPACN-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCn1cc2c(n1)C(CNC(=O)c1cscn1)OCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N4O3S.C2HF3O2/c1-20-5-3-18-7-10-2-4-21-12(13(10)17-18)6-15-14(19)11-8-22-9-16-11;3-2(4,5)1(6)7/h7-9,12H,2-6H2,1H3,(H,15,19);(H,6,7)
InChIKeyULDAIABGFWWMHF-UHFFFAOYSA-N
MW436.41 g/mol
LogP1.66
Rot. Bonds6

About N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155842250) has the molecular formula C16H19F3N4O5S and a molecular weight of 436.41 g/mol. Its IUPAC name is N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155842250
Molecular FormulaC16H19F3N4O5S
Molecular Weight436.41 g/mol
Exact Mass436.10
IUPAC NameN-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCn1cc2c(n1)C(CNC(=O)c1cscn1)OCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N4O3S.C2HF3O2/c1-20-5-3-18-7-10-2-4-21-12(13(10)17-18)6-15-14(19)11-8-22-9-16-11;3-2(4,5)1(6)7/h7-9,12H,2-6H2,1H3,(H,15,19);(H,6,7)
InChIKeyULDAIABGFWWMHF-UHFFFAOYSA-N
XLogP1.66
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155842250) is N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is COCCn1cc2c(n1)C(CNC(=O)c1cscn1)OCC2.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ULDAIABGFWWMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S.C2HF3O2/c1-20-5-3-18-7-10-2-4-21-12(13(10)17-18)6-15-14(19)11-8-22-9-16-11;3-2(4,5)1(6)7/h7-9,12H,2-6H2,1H3,(H,15,19);(H,6,7).
What are the key properties of N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 436.41 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).