[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate

C17H20Cl3N3O3 — CID 52976180

IUPAC[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate
SMILESCC(OC(=O)C1NNC2CCCCC21)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H20Cl3N3O3/c1-8(16(24)21-14-7-11(19)10(18)6-12(14)20)26-17(25)15-9-4-2-3-5-13(9)22-23-15/h6-9,13,15,22-23H,2-5H2,1H3,(H,21,24)
InChIKeyAAXAMBCBIFBYLV-UHFFFAOYSA-N
MW420.72 g/mol
LogP3.55
Rot. Bonds4

About [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate

[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate (PubChem CID 52976180) has the molecular formula C17H20Cl3N3O3 and a molecular weight of 420.72 g/mol. Its IUPAC name is [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate
PubChem CID52976180
Molecular FormulaC17H20Cl3N3O3
Molecular Weight420.72 g/mol
Exact Mass419.06
IUPAC Name[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate
SMILESCC(OC(=O)C1NNC2CCCCC21)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H20Cl3N3O3/c1-8(16(24)21-14-7-11(19)10(18)6-12(14)20)26-17(25)15-9-4-2-3-5-13(9)22-23-15/h6-9,13,15,22-23H,2-5H2,1H3,(H,21,24)
InChIKeyAAXAMBCBIFBYLV-UHFFFAOYSA-N
XLogP3.55
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.72
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate
CID 52988970
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 1-propanoylpiperidine-3-carboxylate
CID 55994853
[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] adamantane-1-carboxylate
CID 25376912
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-hydroxybenzoate
CID 3501692
(2R)-2-(4-fluorophenoxy)-N-(2,4,5-trichlorophenyl)propanamide
CID 51642379
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 4-(cyclopropanecarbonylamino)benzoate
CID 46792748
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2358382
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932065
(2R)-2-(4-methylphenoxy)-N-(2,4,5-trichlorophenyl)propanamide
CID 7372209
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(cyclopropylsulfamoyl)benzoate
CID 46809147
2-methyl-N-(2,4,5-trichlorophenyl)butanamide
CID 2841118
(2S)-2-methyl-N-(2,4,5-trichlorophenyl)butanamide
CID 794436

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate?
The IUPAC name of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate (CID 52976180) is [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate.
What is the SMILES notation for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate?
The canonical SMILES for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate is CC(OC(=O)C1NNC2CCCCC21)C(=O)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate?
The InChIKey is AAXAMBCBIFBYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl3N3O3/c1-8(16(24)21-14-7-11(19)10(18)6-12(14)20)26-17(25)15-9-4-2-3-5-13(9)22-23-15/h6-9,13,15,22-23H,2-5H2,1H3,(H,21,24).
What are the key properties of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate?
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate has a molecular weight of 420.72 g/mol, XLogP of 3.55, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate is sourced from PubChem (CID 52976180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).