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)

C18H22F6N4O5S — CID 155828623

IUPAC2-[[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)
SMILESCCn1cc2c(n1)C(COC)CN(Cc1nccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4OS.2C2HF3O2/c1-3-18-8-11-6-17(9-13-15-4-5-20-13)7-12(10-19-2)14(11)16-18;2*3-2(4,5)1(6)7/h4-5,8,12H,3,6-7,9-10H2,1-2H3;2*(H,6,7)
InChIKeyVHBBOJDVECMLHP-UHFFFAOYSA-N
MW520.45 g/mol
LogP3.37
Rot. Bonds5

About 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)

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) (PubChem CID 155828623) has the molecular formula C18H22F6N4O5S and a molecular weight of 520.45 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name2-[[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)
PubChem CID155828623
Molecular FormulaC18H22F6N4O5S
Molecular Weight520.45 g/mol
Exact Mass520.12
IUPAC Name2-[[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)
SMILESCCn1cc2c(n1)C(COC)CN(Cc1nccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4OS.2C2HF3O2/c1-3-18-8-11-6-17(9-13-15-4-5-20-13)7-12(10-19-2)14(11)16-18;2*3-2(4,5)1(6)7/h4-5,8,12H,3,6-7,9-10H2,1-2H3;2*(H,6,7)
InChIKeyVHBBOJDVECMLHP-UHFFFAOYSA-N
XLogP3.37
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.45
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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) with MolForge

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Related Compounds

2-[[2-(cyclopentylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 171685871
5-[[2-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-4-methyl-1,3-thiazole
CID 134072132
(7S)-2-ethyl-7-(methoxymethyl)-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 97382539
2-ethyl-7-(methoxymethyl)-5-[(1-methylpyrazol-4-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 131663852
2-[[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155829124
2-[[1-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole
CID 118739275
(7S)-2-ethyl-7-(methoxymethyl)-5-(oxan-4-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 97382547
(7R)-2-ethyl-5-(furan-2-ylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 97382520
2-ethyl-4-(methoxymethyl)-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 171692567
1-[(7R)-2-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-phenoxypropan-1-one
CID 97468203
7-(ethoxymethyl)-2-ethyl-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 131640660
2-[[2-(cyclopropylmethyl)-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methyl]-1,3-thiazole
CID 131653814

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CCn1cc2c(n1)C(COC)CN(Cc1nccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is VHBBOJDVECMLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS.2C2HF3O2/c1-3-18-8-11-6-17(9-13-15-4-5-20-13)7-12(10-19-2)14(11)16-18;2*3-2(4,5)1(6)7/h4-5,8,12H,3,6-7,9-10H2,1-2H3;2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 520.45 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 155828623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).