4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

C15H20F6N4O4 — CID 155840115

IUPAC4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCC3NCCC32)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C11H18N4.2C2HF3O2/c1-14-7-9(6-13-14)8-15-5-3-10-11(15)2-4-12-10;2*3-2(4,5)1(6)7/h6-7,10-12H,2-5,8H2,1H3;2*(H,6,7)
InChIKeyAUHNPBXHPUEEIR-UHFFFAOYSA-N
MW434.34 g/mol
LogP1.62
Rot. Bonds2

About 4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155840115) has the molecular formula C15H20F6N4O4 and a molecular weight of 434.34 g/mol. Its IUPAC name is 4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155840115
Molecular FormulaC15H20F6N4O4
Molecular Weight434.34 g/mol
Exact Mass434.14
IUPAC Name4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCC3NCCC32)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C11H18N4.2C2HF3O2/c1-14-7-9(6-13-14)8-15-5-3-10-11(15)2-4-12-10;2*3-2(4,5)1(6)7/h6-7,10-12H,2-5,8H2,1H3;2*(H,6,7)
InChIKeyAUHNPBXHPUEEIR-UHFFFAOYSA-N
XLogP1.62
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.34
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155840115) is 4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CCC3NCCC32)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AUHNPBXHPUEEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4.2C2HF3O2/c1-14-7-9(6-13-14)8-15-5-3-10-11(15)2-4-12-10;2*3-2(4,5)1(6)7/h6-7,10-12H,2-5,8H2,1H3;2*(H,6,7).
What are the key properties of 4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 434.34 g/mol, XLogP of 1.62, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155840115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).