2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-(1-methylpyrazol-4-yl)methanone

C11H16N4O — CID 74881679

IUPAC2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CC3CCNC3C2)cn1
InChIInChI=1S/C11H16N4O/c1-14-5-9(4-13-14)11(16)15-6-8-2-3-12-10(8)7-15/h4-5,8,10,12H,2-3,6-7H2,1H3
InChIKeyDWRIMLSGXVYSED-UHFFFAOYSA-N
MW220.28 g/mol
LogP-0.15
Rot. Bonds1

About 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-(1-methylpyrazol-4-yl)methanone

2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-(1-methylpyrazol-4-yl)methanone (PubChem CID 74881679) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-(1-methylpyrazol-4-yl)methanone
PubChem CID74881679
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CC3CCNC3C2)cn1
InChIInChI=1S/C11H16N4O/c1-14-5-9(4-13-14)11(16)15-6-8-2-3-12-10(8)7-15/h4-5,8,10,12H,2-3,6-7H2,1H3
InChIKeyDWRIMLSGXVYSED-UHFFFAOYSA-N
XLogP-0.15
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
CID 70715204
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-methylpyrazol-4-yl)methanone
CID 51220232
(3-hydroxyazetidin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 63105085
[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(5-methylfuran-3-yl)methanone
CID 104978935
(3-aminoazetidin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 63755993
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone
CID 43596244
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-(4-ethylphenyl)methanone
CID 74881662
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-methylphenyl)methanone
CID 102679912
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(5-methylpyrazin-2-yl)methanone
CID 97377160
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(1-methylpyrazol-4-yl)methanone
CID 35294940
(2,6-dimethylmorpholin-4-yl)-(1-methylpyrazol-4-yl)methanone
CID 45147620
[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-cyclopropylmethanone
CID 70649001

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-(1-methylpyrazol-4-yl)methanone (CID 74881679) is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)N2CC3CCNC3C2)cn1.
What is the InChIKey of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-(1-methylpyrazol-4-yl)methanone?
The InChIKey is DWRIMLSGXVYSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c1-14-5-9(4-13-14)11(16)15-6-8-2-3-12-10(8)7-15/h4-5,8,10,12H,2-3,6-7H2,1H3.
What are the key properties of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-(1-methylpyrazol-4-yl)methanone?
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-(1-methylpyrazol-4-yl)methanone has a molecular weight of 220.28 g/mol, XLogP of -0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 74881679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).