3-(1-methylpyrazol-4-yl)-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C19H26F3N5O3 — CID 155830375

IUPAC3-(1-methylpyrazol-4-yl)-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC3(CC2)CC(c2cnn(C)c2)CO3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N5O.C2HF3O2/c1-20-10-14(8-18-20)11-22-5-3-17(4-6-22)7-15(13-23-17)16-9-19-21(2)12-16;3-2(4,5)1(6)7/h8-10,12,15H,3-7,11,13H2,1-2H3;(H,6,7)
InChIKeyJUROJBWREAVMIV-UHFFFAOYSA-N
MW429.44 g/mol
LogP2.33
Rot. Bonds3

About 3-(1-methylpyrazol-4-yl)-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

3-(1-methylpyrazol-4-yl)-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155830375) has the molecular formula C19H26F3N5O3 and a molecular weight of 429.44 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155830375
Molecular FormulaC19H26F3N5O3
Molecular Weight429.44 g/mol
Exact Mass429.20
IUPAC Name3-(1-methylpyrazol-4-yl)-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC3(CC2)CC(c2cnn(C)c2)CO3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N5O.C2HF3O2/c1-20-10-14(8-18-20)11-22-5-3-17(4-6-22)7-15(13-23-17)16-9-19-21(2)12-16;3-2(4,5)1(6)7/h8-10,12,15H,3-7,11,13H2,1-2H3;(H,6,7)
InChIKeyJUROJBWREAVMIV-UHFFFAOYSA-N
XLogP2.33
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155830375) is 3-(1-methylpyrazol-4-yl)-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCC3(CC2)CC(c2cnn(C)c2)CO3)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is JUROJBWREAVMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O.C2HF3O2/c1-20-10-14(8-18-20)11-22-5-3-17(4-6-22)7-15(13-23-17)16-9-19-21(2)12-16;3-2(4,5)1(6)7/h8-10,12,15H,3-7,11,13H2,1-2H3;(H,6,7).
What are the key properties of 3-(1-methylpyrazol-4-yl)-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
3-(1-methylpyrazol-4-yl)-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 429.44 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).