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)

C18H22F6N4O6S — CID 118745894

IUPAC1-[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)
SMILESCOCCn1cc2c(n1)C(CNCc1nccs1)OCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O2S.2C2HF3O2/c1-19-6-4-18-10-11-2-5-20-12(14(11)17-18)8-15-9-13-16-3-7-21-13;2*3-2(4,5)1(6)7/h3,7,10,12,15H,2,4-6,8-9H2,1H3;2*(H,6,7)
InChIKeyGHKSXWJWDFKSRJ-UHFFFAOYSA-N
MW536.45 g/mol
LogP2.66
Rot. Bonds7

About 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)

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) (PubChem CID 118745894) has the molecular formula C18H22F6N4O6S and a molecular weight of 536.45 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name1-[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)
PubChem CID118745894
Molecular FormulaC18H22F6N4O6S
Molecular Weight536.45 g/mol
Exact Mass536.12
IUPAC Name1-[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)
SMILESCOCCn1cc2c(n1)C(CNCc1nccs1)OCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O2S.2C2HF3O2/c1-19-6-4-18-10-11-2-5-20-12(14(11)17-18)8-15-9-13-16-3-7-21-13;2*3-2(4,5)1(6)7/h3,7,10,12,15H,2,4-6,8-9H2,1H3;2*(H,6,7)
InChIKeyGHKSXWJWDFKSRJ-UHFFFAOYSA-N
XLogP2.66
TPSA135.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.45
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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) with MolForge

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Related Compounds

1-[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 118745895
1-[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-3-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
CID 118743263
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
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
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
1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-3-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746272
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
1-[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-2-ylmethyl)methanamine;tris(2,2,2-trifluoroacetic acid)
CID 155824610
1-(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)-N-(thiophen-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 155824760
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
1-(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)-N-(thiophen-3-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 155829369
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 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is COCCn1cc2c(n1)C(CNCc1nccs1)OCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is GHKSXWJWDFKSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S.2C2HF3O2/c1-19-6-4-18-10-11-2-5-20-12(14(11)17-18)8-15-9-13-16-3-7-21-13;2*3-2(4,5)1(6)7/h3,7,10,12,15H,2,4-6,8-9H2,1H3;2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 536.45 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 118745894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).