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

C17H22F3N3O4S — CID 118743263

IUPAC1-[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-3-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
SMILESCOCCn1cc2c(n1)C(CNCc1ccsc1)OCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O2S.C2HF3O2/c1-19-6-4-18-10-13-2-5-20-14(15(13)17-18)9-16-8-12-3-7-21-11-12;3-2(4,5)1(6)7/h3,7,10-11,14,16H,2,4-6,8-9H2,1H3;(H,6,7)
InChIKeyGVNPNRPTLHDWRI-UHFFFAOYSA-N
MW421.44 g/mol
LogP2.63
Rot. Bonds7

About 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

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 (PubChem CID 118743263) has the molecular formula C17H22F3N3O4S and a molecular weight of 421.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-3-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
PubChem CID118743263
Molecular FormulaC17H22F3N3O4S
Molecular Weight421.44 g/mol
Exact Mass421.13
IUPAC Name1-[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-3-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
SMILESCOCCn1cc2c(n1)C(CNCc1ccsc1)OCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O2S.C2HF3O2/c1-19-6-4-18-10-13-2-5-20-14(15(13)17-18)9-16-8-12-3-7-21-11-12;3-2(4,5)1(6)7/h3,7,10-11,14,16H,2,4-6,8-9H2,1H3;(H,6,7)
InChIKeyGVNPNRPTLHDWRI-UHFFFAOYSA-N
XLogP2.63
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 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
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
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

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-(thiophen-3-ylmethyl)methanamine;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-(thiophen-3-ylmethyl)methanamine;2,2,2-trifluoroacetic acid (CID 118743263) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCn1cc2c(n1)C(CNCc1ccsc1)OCC2.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-(thiophen-3-ylmethyl)methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is GVNPNRPTLHDWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S.C2HF3O2/c1-19-6-4-18-10-13-2-5-20-14(15(13)17-18)9-16-8-12-3-7-21-11-12;3-2(4,5)1(6)7/h3,7,10-11,14,16H,2,4-6,8-9H2,1H3;(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-(thiophen-3-ylmethyl)methanamine;2,2,2-trifluoroacetic acid?
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 has a molecular weight of 421.44 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-(thiophen-3-ylmethyl)methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).