1-(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)

C16H18F6N4O5S — CID 155845433

IUPAC1-(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc2c(n1)C(CNCc1nccs1)OCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H16N4OS.2C2HF3O2/c1-16-8-9-2-4-17-10(12(9)15-16)6-13-7-11-14-3-5-18-11;2*3-2(4,5)1(6)7/h3,5,8,10,13H,2,4,6-7H2,1H3;2*(H,6,7)
InChIKeyJNQNPYTWIPFIBP-UHFFFAOYSA-N
MW492.40 g/mol
LogP2.55
Rot. Bonds4

About 1-(2-methyl-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-methyl-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 155845433) has the molecular formula C16H18F6N4O5S and a molecular weight of 492.40 g/mol. Its IUPAC name is 1-(2-methyl-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-methyl-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 CID155845433
Molecular FormulaC16H18F6N4O5S
Molecular Weight492.40 g/mol
Exact Mass492.09
IUPAC Name1-(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc2c(n1)C(CNCc1nccs1)OCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H16N4OS.2C2HF3O2/c1-16-8-9-2-4-17-10(12(9)15-16)6-13-7-11-14-3-5-18-11;2*3-2(4,5)1(6)7/h3,5,8,10,13H,2,4,6-7H2,1H3;2*(H,6,7)
InChIKeyJNQNPYTWIPFIBP-UHFFFAOYSA-N
XLogP2.55
TPSA126.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(7S)-2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 97382330
1-[(7R)-2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 97382394
N-[(3-methoxyphenyl)methyl]-1-(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methanamine;2,2,2-trifluoroacetic acid
CID 155823610
1-[(7S)-2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 97382417
2-[7-[[(4-fluorophenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 155841022
1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-methoxyphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
CID 171694308
2-[7-[[(4-methoxyphenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 171694221
N-[[(7S)-2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-2-thiophen-2-ylacetamide
CID 97367774
1-(3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
CID 118745259
N-[[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155834913
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155866159
[(7S)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]methanamine;2,2,2-trifluoroacetic acid
CID 146099067

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-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-methyl-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 155845433) is 1-(2-methyl-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-methyl-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-methyl-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 Cn1cc2c(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-methyl-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 JNQNPYTWIPFIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS.2C2HF3O2/c1-16-8-9-2-4-17-10(12(9)15-16)6-13-7-11-14-3-5-18-11;2*3-2(4,5)1(6)7/h3,5,8,10,13H,2,4,6-7H2,1H3;2*(H,6,7).
What are the key properties of 1-(2-methyl-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-methyl-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 492.40 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-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 155845433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).