1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide

C18H23BrN4O2 — CID 134125960

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1cccc(Br)c1)C1CC(=O)N(C2NNC3CCCCC32)C1
InChIInChI=1S/C18H23BrN4O2/c19-12-4-3-5-13(9-12)20-18(25)11-8-16(24)23(10-11)17-14-6-1-2-7-15(14)21-22-17/h3-5,9,11,14-15,17,21-22H,1-2,6-8,10H2,(H,20,25)
InChIKeyXHCCGERWHPKLEP-UHFFFAOYSA-N
MW407.31 g/mol
LogP2.23
Rot. Bonds3

About 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide

1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 134125960) has the molecular formula C18H23BrN4O2 and a molecular weight of 407.31 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID134125960
Molecular FormulaC18H23BrN4O2
Molecular Weight407.31 g/mol
Exact Mass406.10
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1cccc(Br)c1)C1CC(=O)N(C2NNC3CCCCC32)C1
InChIInChI=1S/C18H23BrN4O2/c19-12-4-3-5-13(9-12)20-18(25)11-8-16(24)23(10-11)17-14-6-1-2-7-15(14)21-22-17/h3-5,9,11,14-15,17,21-22H,1-2,6-8,10H2,(H,20,25)
InChIKeyXHCCGERWHPKLEP-UHFFFAOYSA-N
XLogP2.23
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(3-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
CID 1116191
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-(1H-imidazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 78154350
1-cyclopentyl-N-[3-(cyclopropanecarbonylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 46568551
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-5-oxo-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide
CID 78154019
(3S)-1-cyclopentyl-N-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9364552
(3R)-N-(3-acetylphenyl)-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
CID 39954335
(3R)-N-(4-bromo-3-methylphenyl)-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 8572465
N-(3-bromo-4-methylphenyl)-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 113182274
(3S)-1-cyclopentyl-N-[3-(cyclopropylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 27447746
N-(3-bromophenyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 4667771
(3S)-1-cyclohexyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 2266114
1-cycloheptyl-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113185547

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide (CID 134125960) is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide is O=C(Nc1cccc(Br)c1)C1CC(=O)N(C2NNC3CCCCC32)C1.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XHCCGERWHPKLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O2/c19-12-4-3-5-13(9-12)20-18(25)11-8-16(24)23(10-11)17-14-6-1-2-7-15(14)21-22-17/h3-5,9,11,14-15,17,21-22H,1-2,6-8,10H2,(H,20,25).
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide?
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 407.31 g/mol, XLogP of 2.23, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 134125960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).