(3aR,6aS)-2-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

C16H21F3N4O3 — CID 155842216

IUPAC(3aR,6aS)-2-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(N2C[C@@H]3CN(CC4CC4)C[C@@H]3C2=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O.C2HF3O2/c1-16-8-12(4-15-16)18-7-11-6-17(5-10-2-3-10)9-13(11)14(18)19;3-2(4,5)1(6)7/h4,8,10-11,13H,2-3,5-7,9H2,1H3;(H,6,7)/t11-,13-;/m0./s1
InChIKeyXYHOVQQFIWCADL-JZKFLRDJSA-N
MW374.36 g/mol
LogP1.36
Rot. Bonds3

About (3aR,6aS)-2-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

(3aR,6aS)-2-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155842216) has the molecular formula C16H21F3N4O3 and a molecular weight of 374.36 g/mol. Its IUPAC name is (3aR,6aS)-2-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-2-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID155842216
Molecular FormulaC16H21F3N4O3
Molecular Weight374.36 g/mol
Exact Mass374.16
IUPAC Name(3aR,6aS)-2-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(N2C[C@@H]3CN(CC4CC4)C[C@@H]3C2=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O.C2HF3O2/c1-16-8-12(4-15-16)18-7-11-6-17(5-10-2-3-10)9-13(11)14(18)19;3-2(4,5)1(6)7/h4,8,10-11,13H,2-3,5-7,9H2,1H3;(H,6,7)/t11-,13-;/m0./s1
InChIKeyXYHOVQQFIWCADL-JZKFLRDJSA-N
XLogP1.36
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,6aS)-2-(cyclopropylmethyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155861564
(3aR,6aS)-5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155838209
(3aR,6aS)-5-(1-methylpyrazol-4-yl)-2-pyrimidin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155841069
(3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127021897
(3aR,6aS)-1-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155862661
(3aR,6aS)-5-(2-methoxyethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155854157
5-phenyl-2-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 171697248
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127021736
(3aR,6aS)-5-phenyl-2-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155862992
(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155856747
5-phenyl-2-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 171696105
(3aR,7aR)-1-(2-cyclopropylacetyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155842990

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-2-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 155842216) is (3aR,6aS)-2-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aS)-2-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-2-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is Cn1cc(N2C[C@@H]3CN(CC4CC4)C[C@@H]3C2=O)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-2-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is XYHOVQQFIWCADL-JZKFLRDJSA-N. The full InChI is InChI=1S/C14H20N4O.C2HF3O2/c1-16-8-12(4-15-16)18-7-11-6-17(5-10-2-3-10)9-13(11)14(18)19;3-2(4,5)1(6)7/h4,8,10-11,13H,2-3,5-7,9H2,1H3;(H,6,7)/t11-,13-;/m0./s1.
What are the key properties of (3aR,6aS)-2-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
(3aR,6aS)-2-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 374.36 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).