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)

C17H19F6N3O5S — CID 155829369

IUPAC1-(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)-N-(thiophen-3-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc2c(n1)C(CNCc1ccsc1)OCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17N3OS.2C2HF3O2/c1-16-8-11-2-4-17-12(13(11)15-16)7-14-6-10-3-5-18-9-10;2*3-2(4,5)1(6)7/h3,5,8-9,12,14H,2,4,6-7H2,1H3;2*(H,6,7)
InChIKeyFVOCOCYSVSHIDU-UHFFFAOYSA-N
MW491.41 g/mol
LogP3.15
Rot. Bonds4

About 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)

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) (PubChem CID 155829369) has the molecular formula C17H19F6N3O5S and a molecular weight of 491.41 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name1-(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)-N-(thiophen-3-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155829369
Molecular FormulaC17H19F6N3O5S
Molecular Weight491.41 g/mol
Exact Mass491.09
IUPAC Name1-(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)-N-(thiophen-3-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc2c(n1)C(CNCc1ccsc1)OCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17N3OS.2C2HF3O2/c1-16-8-11-2-4-17-12(13(11)15-16)7-14-6-10-3-5-18-9-10;2*3-2(4,5)1(6)7/h3,5,8-9,12,14H,2,4,6-7H2,1H3;2*(H,6,7)
InChIKeyFVOCOCYSVSHIDU-UHFFFAOYSA-N
XLogP3.15
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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) with MolForge

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Related Compounds

N-[[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-2-thiophen-3-ylacetamide
CID 118739797
N-[[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-3-carboxamide
CID 118739803
N-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-thiophen-3-ylacetamide
CID 118739807
1-[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-3-ylmethyl)methanamine
CID 118743264
N-[[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-3-carboxamide
CID 118743954
1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-3-ylmethyl)methanamine
CID 118746273
1-(cyclopropylmethyl)-3-(methoxymethyl)-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 118742253
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
N-[[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118743953
3-(cyclopropylmethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 118744526
3-(ethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 118744537
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

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is Cn1cc2c(n1)C(CNCc1ccsc1)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-(thiophen-3-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FVOCOCYSVSHIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS.2C2HF3O2/c1-16-8-11-2-4-17-12(13(11)15-16)7-14-6-10-3-5-18-9-10;2*3-2(4,5)1(6)7/h3,5,8-9,12,14H,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-(thiophen-3-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)?
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) has a molecular weight of 491.41 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 hydrogen bond donors, and 7 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-(thiophen-3-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).