[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-[4-(1H-pyrazol-4-yl)phenyl]methanone

C17H20N4O — CID 166278548

IUPAC[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-[4-(1H-pyrazol-4-yl)phenyl]methanone
SMILESO=C(c1ccc(-c2cn[nH]c2)cc1)N1CC[C@@H]2CNC[C@@H]2C1
InChIInChI=1S/C17H20N4O/c22-17(21-6-5-14-7-18-8-16(14)11-21)13-3-1-12(2-4-13)15-9-19-20-10-15/h1-4,9-10,14,16,18H,5-8,11H2,(H,19,20)/t14-,16-/m1/s1
InChIKeyRUYPLPSMXZWMRE-GDBMZVCRSA-N
MW296.37 g/mol
LogP1.76
Rot. Bonds2

About [(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-[4-(1H-pyrazol-4-yl)phenyl]methanone

[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-[4-(1H-pyrazol-4-yl)phenyl]methanone (PubChem CID 166278548) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is [(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-[4-(1H-pyrazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-[4-(1H-pyrazol-4-yl)phenyl]methanone
PubChem CID166278548
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-[4-(1H-pyrazol-4-yl)phenyl]methanone
SMILESO=C(c1ccc(-c2cn[nH]c2)cc1)N1CC[C@@H]2CNC[C@@H]2C1
InChIInChI=1S/C17H20N4O/c22-17(21-6-5-14-7-18-8-16(14)11-21)13-3-1-12(2-4-13)15-9-19-20-10-15/h1-4,9-10,14,16,18H,5-8,11H2,(H,19,20)/t14-,16-/m1/s1
InChIKeyRUYPLPSMXZWMRE-GDBMZVCRSA-N
XLogP1.76
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-[4-(1H-pyrazol-4-yl)phenyl]methanone with MolForge

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Related Compounds

1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl(2H-benzotriazol-5-yl)methanone;hydrochloride
CID 118270448
[(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-[4-(1H-pyrazol-4-yl)phenyl]methanone
CID 138011938
1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl(1,2-oxazol-3-yl)methanone
CID 68602552
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
CID 97031337
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride
CID 120656131
(3-hydroxypyrrolidin-1-yl)-[5-[4-(1H-pyrazol-4-yl)phenyl]-1,7-naphthyridin-3-yl]methanone;methane
CID 142527606
[2-[4-(1H-pyrazol-4-yl)phenyl]-4-pyridinyl]-pyrrolidin-1-ylmethanone
CID 121494580
(3-methylpiperidin-1-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone
CID 110486725
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-chlorobenzoyl)piperidin-3-yl]methanone
CID 120658106
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(pyridazin-4-yl)methanone
CID 104671595
phenyl-[3-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 118674511
phenyl-[3-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 118354970

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-[4-(1H-pyrazol-4-yl)phenyl]methanone?
The IUPAC name of [(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-[4-(1H-pyrazol-4-yl)phenyl]methanone (CID 166278548) is [(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-[4-(1H-pyrazol-4-yl)phenyl]methanone.
What is the SMILES notation for [(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-[4-(1H-pyrazol-4-yl)phenyl]methanone?
The canonical SMILES for [(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-[4-(1H-pyrazol-4-yl)phenyl]methanone is O=C(c1ccc(-c2cn[nH]c2)cc1)N1CC[C@@H]2CNC[C@@H]2C1.
What is the InChIKey of [(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-[4-(1H-pyrazol-4-yl)phenyl]methanone?
The InChIKey is RUYPLPSMXZWMRE-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H20N4O/c22-17(21-6-5-14-7-18-8-16(14)11-21)13-3-1-12(2-4-13)15-9-19-20-10-15/h1-4,9-10,14,16,18H,5-8,11H2,(H,19,20)/t14-,16-/m1/s1.
What are the key properties of [(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-[4-(1H-pyrazol-4-yl)phenyl]methanone?
[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-[4-(1H-pyrazol-4-yl)phenyl]methanone has a molecular weight of 296.37 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-[4-(1H-pyrazol-4-yl)phenyl]methanone is sourced from PubChem (CID 166278548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).