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

C16H17FN4O — CID 120658572

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone
SMILESO=C(c1cn[nH]c1-c1ccccc1F)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H17FN4O/c17-14-4-2-1-3-12(14)15-13(7-19-20-15)16(22)21-8-10-5-18-6-11(10)9-21/h1-4,7,10-11,18H,5-6,8-9H2,(H,19,20)/t10-,11+
InChIKeyIWOHRJYQGDGXMC-PHIMTYICSA-N
MW300.34 g/mol
LogP1.51
Rot. Bonds2

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

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone (PubChem CID 120658572) has the molecular formula C16H17FN4O and a molecular weight of 300.34 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone
PubChem CID120658572
Molecular FormulaC16H17FN4O
Molecular Weight300.34 g/mol
Exact Mass300.14
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone
SMILESO=C(c1cn[nH]c1-c1ccccc1F)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H17FN4O/c17-14-4-2-1-3-12(14)15-13(7-19-20-15)16(22)21-8-10-5-18-6-11(10)9-21/h1-4,7,10-11,18H,5-6,8-9H2,(H,19,20)/t10-,11+
InChIKeyIWOHRJYQGDGXMC-PHIMTYICSA-N
XLogP1.51
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone with MolForge

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Related Compounds

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone;hydrochloride
CID 120658691
(4-aminopiperidin-1-yl)-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 119375415
[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 97051192
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone
CID 124514443
[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119562475
[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119491506
2-[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 50973625
[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 74235659
5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 171539156
[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 155492085
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 120656890
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride
CID 120659128

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone (CID 120658572) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone is O=C(c1cn[nH]c1-c1ccccc1F)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone?
The InChIKey is IWOHRJYQGDGXMC-PHIMTYICSA-N. The full InChI is InChI=1S/C16H17FN4O/c17-14-4-2-1-3-12(14)15-13(7-19-20-15)16(22)21-8-10-5-18-6-11(10)9-21/h1-4,7,10-11,18H,5-6,8-9H2,(H,19,20)/t10-,11+.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone has a molecular weight of 300.34 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone is sourced from PubChem (CID 120658572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).