8-(2,6-difluoro-4-nitrophenyl)-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene

C17H16F2N4O2 — CID 119038149

IUPAC8-(2,6-difluoro-4-nitrophenyl)-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene
SMILESCn1nccc1C1=CC2CCC(C1)N2c1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C17H16F2N4O2/c1-21-16(4-5-20-21)10-6-11-2-3-12(7-10)22(11)17-14(18)8-13(23(24)25)9-15(17)19/h4-6,8-9,11-12H,2-3,7H2,1H3
InChIKeyNLUGPEXLTSHNLV-UHFFFAOYSA-N
MW346.34 g/mol
LogP3.43
Rot. Bonds3

About 8-(2,6-difluoro-4-nitrophenyl)-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene

8-(2,6-difluoro-4-nitrophenyl)-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 119038149) has the molecular formula C17H16F2N4O2 and a molecular weight of 346.34 g/mol. Its IUPAC name is 8-(2,6-difluoro-4-nitrophenyl)-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name8-(2,6-difluoro-4-nitrophenyl)-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID119038149
Molecular FormulaC17H16F2N4O2
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name8-(2,6-difluoro-4-nitrophenyl)-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene
SMILESCn1nccc1C1=CC2CCC(C1)N2c1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C17H16F2N4O2/c1-21-16(4-5-20-21)10-6-11-2-3-12(7-10)22(11)17-14(18)8-13(23(24)25)9-15(17)19/h4-6,8-9,11-12H,2-3,7H2,1H3
InChIKeyNLUGPEXLTSHNLV-UHFFFAOYSA-N
XLogP3.43
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-(2-fluoro-4-methylphenyl)-2-[3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propanamide
CID 155944708
(1R,5S)-N-[[(2S)-5,5-dimethyloxolan-2-yl]methyl]-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide
CID 124742975
1-(2-fluoro-4-nitrophenyl)-3-(2-methylpyrazol-3-yl)pyrazole
CID 132586316
8-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene
CID 128507748
1-cyclopropyl-7-fluoro-5-nitro-3H-indol-2-one
CID 69275410
2-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline
CID 106757712
5-[2-(2-fluoro-4-nitrophenoxy)-5-phenylphenyl]-1-methylpyrazole
CID 58042274
(3R,5R)-1-(2,6-difluoro-4-nitrophenyl)-3,5-dimethylpiperidine
CID 124560155
N-(2-fluoro-5-nitrophenyl)-2-methylpyrazole-3-carboxamide
CID 157051605
8-(2-fluoro-4-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62739526
1-methyl-5-phenylpyrazole;2,4,6-trinitrophenol
CID 2755769
8-(2-fluoro-4-nitrophenyl)-3-thia-8-azabicyclo[3.2.1]octane
CID 126483766

Frequently Asked Questions

What is the IUPAC name of 8-(2,6-difluoro-4-nitrophenyl)-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 8-(2,6-difluoro-4-nitrophenyl)-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene (CID 119038149) is 8-(2,6-difluoro-4-nitrophenyl)-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 8-(2,6-difluoro-4-nitrophenyl)-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 8-(2,6-difluoro-4-nitrophenyl)-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene is Cn1nccc1C1=CC2CCC(C1)N2c1c(F)cc([N+](=O)[O-])cc1F.
What is the InChIKey of 8-(2,6-difluoro-4-nitrophenyl)-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is NLUGPEXLTSHNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O2/c1-21-16(4-5-20-21)10-6-11-2-3-12(7-10)22(11)17-14(18)8-13(23(24)25)9-15(17)19/h4-6,8-9,11-12H,2-3,7H2,1H3.
What are the key properties of 8-(2,6-difluoro-4-nitrophenyl)-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene?
8-(2,6-difluoro-4-nitrophenyl)-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 346.34 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-difluoro-4-nitrophenyl)-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 119038149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).