1-[6-fluoro-5-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydroindol-1-yl]ethanone

C18H19FN4O4 — CID 175426163

IUPAC1-[6-fluoro-5-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CCc2cc(-c3cn(C4CCCCO4)nc3[N+](=O)[O-])c(F)cc21
InChIInChI=1S/C18H19FN4O4/c1-11(24)21-6-5-12-8-13(15(19)9-16(12)21)14-10-22(20-18(14)23(25)26)17-4-2-3-7-27-17/h8-10,17H,2-7H2,1H3
InChIKeyNFMMEXDZJXCECE-UHFFFAOYSA-N
MW374.37 g/mol
LogP3.21
Rot. Bonds3

About 1-[6-fluoro-5-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydroindol-1-yl]ethanone

1-[6-fluoro-5-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydroindol-1-yl]ethanone (PubChem CID 175426163) has the molecular formula C18H19FN4O4 and a molecular weight of 374.37 g/mol. Its IUPAC name is 1-[6-fluoro-5-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-fluoro-5-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydroindol-1-yl]ethanone
PubChem CID175426163
Molecular FormulaC18H19FN4O4
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC Name1-[6-fluoro-5-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CCc2cc(-c3cn(C4CCCCO4)nc3[N+](=O)[O-])c(F)cc21
InChIInChI=1S/C18H19FN4O4/c1-11(24)21-6-5-12-8-13(15(19)9-16(12)21)14-10-22(20-18(14)23(25)26)17-4-2-3-7-27-17/h8-10,17H,2-7H2,1H3
InChIKeyNFMMEXDZJXCECE-UHFFFAOYSA-N
XLogP3.21
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[3-nitro-1-[(2S)-oxan-2-yl]pyrazol-4-yl]phenol
CID 124560472
3-ethyl-4-nitro-1-(oxan-2-yl)pyrazole
CID 126505510
3-methyl-1-[(2S)-oxan-2-yl]pyrazole-4-carboxylic acid
CID 129390500
1-(7-fluoro-6-hydroxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 132513887
[4-nitro-1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate
CID 154618936
1-[5-bromo-2-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-yl]ethanone
CID 174334366
1-(5-fluoro-6-methylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 59468850
methyl 4-acetamido-1-(oxan-2-yl)pyrazole-3-carboxylate
CID 167451213
1-acetyl-2,3-dihydroindole-6-carboxylic acid
CID 82609550
1-(4-fluoro-7-nitro-2,3-dihydroindol-1-yl)ethanone
CID 156632941
1-(4,6-dimethyl-5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 10776045
1-[4-nitro-1-[(2S)-oxan-2-yl]pyrazol-5-yl]ethanone
CID 124674893

Frequently Asked Questions

What is the IUPAC name of 1-[6-fluoro-5-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[6-fluoro-5-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydroindol-1-yl]ethanone (CID 175426163) is 1-[6-fluoro-5-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[6-fluoro-5-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[6-fluoro-5-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1CCc2cc(-c3cn(C4CCCCO4)nc3[N+](=O)[O-])c(F)cc21.
What is the InChIKey of 1-[6-fluoro-5-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is NFMMEXDZJXCECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O4/c1-11(24)21-6-5-12-8-13(15(19)9-16(12)21)14-10-22(20-18(14)23(25)26)17-4-2-3-7-27-17/h8-10,17H,2-7H2,1H3.
What are the key properties of 1-[6-fluoro-5-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydroindol-1-yl]ethanone?
1-[6-fluoro-5-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 374.37 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-fluoro-5-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 175426163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).