5-[(4-fluorophenyl)methyl]-N,N,1-trimethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

C18H20F4N4O3 — CID 118743682

IUPAC5-[(4-fluorophenyl)methyl]-N,N,1-trimethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)c1nn(C)c2c1CN(Cc1ccc(F)cc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19FN4O.C2HF3O2/c1-19(2)16(22)15-13-9-21(10-14(13)20(3)18-15)8-11-4-6-12(17)7-5-11;3-2(4,5)1(6)7/h4-7H,8-10H2,1-3H3;(H,6,7)
InChIKeyVGBXLGRWUHYTNA-UHFFFAOYSA-N
MW416.38 g/mol
LogP2.41
Rot. Bonds3

About 5-[(4-fluorophenyl)methyl]-N,N,1-trimethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

5-[(4-fluorophenyl)methyl]-N,N,1-trimethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118743682) has the molecular formula C18H20F4N4O3 and a molecular weight of 416.38 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-N,N,1-trimethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-N,N,1-trimethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118743682
Molecular FormulaC18H20F4N4O3
Molecular Weight416.38 g/mol
Exact Mass416.15
IUPAC Name5-[(4-fluorophenyl)methyl]-N,N,1-trimethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)c1nn(C)c2c1CN(Cc1ccc(F)cc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19FN4O.C2HF3O2/c1-19(2)16(22)15-13-9-21(10-14(13)20(3)18-15)8-11-4-6-12(17)7-5-11;3-2(4,5)1(6)7/h4-7H,8-10H2,1-3H3;(H,6,7)
InChIKeyVGBXLGRWUHYTNA-UHFFFAOYSA-N
XLogP2.41
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-N,N,1-trimethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-N,N,1-trimethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 118743682) is 5-[(4-fluorophenyl)methyl]-N,N,1-trimethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-N,N,1-trimethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-N,N,1-trimethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)c1nn(C)c2c1CN(Cc1ccc(F)cc1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-N,N,1-trimethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VGBXLGRWUHYTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O.C2HF3O2/c1-19(2)16(22)15-13-9-21(10-14(13)20(3)18-15)8-11-4-6-12(17)7-5-11;3-2(4,5)1(6)7/h4-7H,8-10H2,1-3H3;(H,6,7).
What are the key properties of 5-[(4-fluorophenyl)methyl]-N,N,1-trimethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
5-[(4-fluorophenyl)methyl]-N,N,1-trimethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 416.38 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-N,N,1-trimethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).