[(3aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-chloropyrazol-1-yl)methanone

C18H20Cl2N4O — CID 145315865

IUPAC[(3aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-chloropyrazol-1-yl)methanone
SMILESO=C(N1CC2CC(NCc3ccccc3Cl)C[C@H]2C1)n1cc(Cl)cn1
InChIInChI=1S/C18H20Cl2N4O/c19-15-8-22-24(11-15)18(25)23-9-13-5-16(6-14(13)10-23)21-7-12-3-1-2-4-17(12)20/h1-4,8,11,13-14,16,21H,5-7,9-10H2/t13-,14?,16?/m0/s1
InChIKeyQEPUIXPPUXLIBY-HLIUYOAVSA-N
MW379.29 g/mol
LogP3.66
Rot. Bonds3

About [(3aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-chloropyrazol-1-yl)methanone

[(3aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-chloropyrazol-1-yl)methanone (PubChem CID 145315865) has the molecular formula C18H20Cl2N4O and a molecular weight of 379.29 g/mol. Its IUPAC name is [(3aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-chloropyrazol-1-yl)methanone.

Molecular Properties

Compound Name[(3aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-chloropyrazol-1-yl)methanone
PubChem CID145315865
Molecular FormulaC18H20Cl2N4O
Molecular Weight379.29 g/mol
Exact Mass378.10
IUPAC Name[(3aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-chloropyrazol-1-yl)methanone
SMILESO=C(N1CC2CC(NCc3ccccc3Cl)C[C@H]2C1)n1cc(Cl)cn1
InChIInChI=1S/C18H20Cl2N4O/c19-15-8-22-24(11-15)18(25)23-9-13-5-16(6-14(13)10-23)21-7-12-3-1-2-4-17(12)20/h1-4,8,11,13-14,16,21H,5-7,9-10H2/t13-,14?,16?/m0/s1
InChIKeyQEPUIXPPUXLIBY-HLIUYOAVSA-N
XLogP3.66
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanesulfonamide
CID 135375930
N-acetyl-1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-methylpyrazole-4-carboxamide
CID 135375736
(4-chloropyrazol-1-yl)-[2-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 162170136
(4-methylpyrazol-1-yl)-[2-[(2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 157335876
N-[1-[2-[(2,3-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide
CID 135375660
tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane;methanol
CID 158647925
[2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone
CID 145315932
tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 63302872
[(3aR,6aS)-2-[4-[acetyl(methyl)amino]pyrazole-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-[(2,5-dichlorophenyl)methyl]-methylazanium
CID 145315970
(4-aminopyrazol-1-yl)-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
CID 145315953
N-methyl-N-[1-[2-[(2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide
CID 135375972
[2-[(3,4-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone
CID 145315914

Frequently Asked Questions

What is the IUPAC name of [(3aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-chloropyrazol-1-yl)methanone?
The IUPAC name of [(3aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-chloropyrazol-1-yl)methanone (CID 145315865) is [(3aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-chloropyrazol-1-yl)methanone.
What is the SMILES notation for [(3aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-chloropyrazol-1-yl)methanone?
The canonical SMILES for [(3aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-chloropyrazol-1-yl)methanone is O=C(N1CC2CC(NCc3ccccc3Cl)C[C@H]2C1)n1cc(Cl)cn1.
What is the InChIKey of [(3aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-chloropyrazol-1-yl)methanone?
The InChIKey is QEPUIXPPUXLIBY-HLIUYOAVSA-N. The full InChI is InChI=1S/C18H20Cl2N4O/c19-15-8-22-24(11-15)18(25)23-9-13-5-16(6-14(13)10-23)21-7-12-3-1-2-4-17(12)20/h1-4,8,11,13-14,16,21H,5-7,9-10H2/t13-,14?,16?/m0/s1.
What are the key properties of [(3aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-chloropyrazol-1-yl)methanone?
[(3aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-chloropyrazol-1-yl)methanone has a molecular weight of 379.29 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-chloropyrazol-1-yl)methanone is sourced from PubChem (CID 145315865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).