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)

C20H23F6N3O5S — CID 118746272

IUPAC1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-3-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(CNCC2OCCc3cn(CC4CC4)nc32)cs1
InChIInChI=1S/C16H21N3OS.2C2HF3O2/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;2*3-2(4,5)1(6)7/h4,6,10-12,15,17H,1-3,5,7-9H2;2*(H,6,7)
InChIKeyRGDQCAZWODMEJS-UHFFFAOYSA-N
MW531.48 g/mol
LogP4.02
Rot. Bonds6

About 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)

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) (PubChem CID 118746272) has the molecular formula C20H23F6N3O5S and a molecular weight of 531.48 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;bis(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;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746272
Molecular FormulaC20H23F6N3O5S
Molecular Weight531.48 g/mol
Exact Mass531.13
IUPAC Name1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(thiophen-3-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(CNCC2OCCc3cn(CC4CC4)nc32)cs1
InChIInChI=1S/C16H21N3OS.2C2HF3O2/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;2*3-2(4,5)1(6)7/h4,6,10-12,15,17H,1-3,5,7-9H2;2*(H,6,7)
InChIKeyRGDQCAZWODMEJS-UHFFFAOYSA-N
XLogP4.02
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.48
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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) 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-(cyclopropylmethyl)-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-(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) is 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).
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;bis(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;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.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;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RGDQCAZWODMEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS.2C2HF3O2/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;2*3-2(4,5)1(6)7/h4,6,10-12,15,17H,1-3,5,7-9H2;2*(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;bis(2,2,2-trifluoroacetic acid)?
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) has a molecular weight of 531.48 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).