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

C18H22F3N3O3S — CID 155824624

IUPAC1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-3-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(CNCC2OCCc3cn(CC4CC4)nc32)cs1
InChIInChI=1S/C16H21N3OS.C2HF3O2/c1-2-12(1)9-19-10-14-3-5-20-15(16(14)18-19)8-17-7-13-4-6-21-11-13;3-2(4,5)1(6)7/h4,6,10-12,15,17H,1-3,5,7-9H2;(H,6,7)
InChIKeyAJQSEFBSXXUDAA-UHFFFAOYSA-N
MW417.45 g/mol
LogP3.39
Rot. Bonds6

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

1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-3-ylmethyl)methanamine;2,2,2-trifluoroacetic acid (PubChem CID 155824624) has the molecular formula C18H22F3N3O3S and a molecular weight of 417.45 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-3-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
PubChem CID155824624
Molecular FormulaC18H22F3N3O3S
Molecular Weight417.45 g/mol
Exact Mass417.13
IUPAC Name1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-3-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(CNCC2OCCc3cn(CC4CC4)nc32)cs1
InChIInChI=1S/C16H21N3OS.C2HF3O2/c1-2-12(1)9-19-10-14-3-5-20-15(16(14)18-19)8-17-7-13-4-6-21-11-13;3-2(4,5)1(6)7/h4,6,10-12,15,17H,1-3,5,7-9H2;(H,6,7)
InChIKeyAJQSEFBSXXUDAA-UHFFFAOYSA-N
XLogP3.39
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(cyclopropylmethyl)-7-(methoxymethyl)-6-(thiophen-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118745946

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-3-ylmethyl)methanamine;2,2,2-trifluoroacetic acid (CID 155824624) is 1-[2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-3-ylmethyl)methanamine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(CNCC2OCCc3cn(CC4CC4)nc32)cs1.
What is the InChIKey of 1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-3-ylmethyl)methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is AJQSEFBSXXUDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS.C2HF3O2/c1-2-12(1)9-19-10-14-3-5-20-15(16(14)18-19)8-17-7-13-4-6-21-11-13;3-2(4,5)1(6)7/h4,6,10-12,15,17H,1-3,5,7-9H2;(H,6,7).
What are the key properties of 1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-3-ylmethyl)methanamine;2,2,2-trifluoroacetic acid?
1-[2-(cyclopropylmethyl)-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 417.45 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethyl)-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 155824624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).