2-(3-ethyl-1-methylpyrazol-4-yl)-6-fluoro-3H-isoindol-1-imine

C14H15FN4 — CID 107463466

IUPAC2-(3-ethyl-1-methylpyrazol-4-yl)-6-fluoro-3H-isoindol-1-imine
SMILES[H]/N=C1\c2cc(F)ccc2CN1c1cn(C)nc1CC
InChIInChI=1S/C14H15FN4/c1-3-12-13(8-18(2)17-12)19-7-9-4-5-10(15)6-11(9)14(19)16/h4-6,8,16H,3,7H2,1-2H3/b16-14+
InChIKeyLSLNIOHLYSHQJZ-JQIJEIRASA-N
MW258.30 g/mol
LogP2.47
Rot. Bonds2

About 2-(3-ethyl-1-methylpyrazol-4-yl)-6-fluoro-3H-isoindol-1-imine

2-(3-ethyl-1-methylpyrazol-4-yl)-6-fluoro-3H-isoindol-1-imine (PubChem CID 107463466) has the molecular formula C14H15FN4 and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-(3-ethyl-1-methylpyrazol-4-yl)-6-fluoro-3H-isoindol-1-imine.

Molecular Properties

Compound Name2-(3-ethyl-1-methylpyrazol-4-yl)-6-fluoro-3H-isoindol-1-imine
PubChem CID107463466
Molecular FormulaC14H15FN4
Molecular Weight258.30 g/mol
Exact Mass258.13
IUPAC Name2-(3-ethyl-1-methylpyrazol-4-yl)-6-fluoro-3H-isoindol-1-imine
SMILES[H]/N=C1\c2cc(F)ccc2CN1c1cn(C)nc1CC
InChIInChI=1S/C14H15FN4/c1-3-12-13(8-18(2)17-12)19-7-9-4-5-10(15)6-11(9)14(19)16/h4-6,8,16H,3,7H2,1-2H3/b16-14+
InChIKeyLSLNIOHLYSHQJZ-JQIJEIRASA-N
XLogP2.47
TPSA44.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-difluorophenyl)-6-fluoro-3H-isoindol-1-imine
CID 63291429
2-(2,4-dichlorophenyl)-6-fluoro-3H-isoindol-1-imine
CID 63536797
2-(2,4-dibromophenyl)-6-fluoro-3H-isoindol-1-imine
CID 63534945
2-butyl-6-fluoro-3H-isoindol-1-imine
CID 63291865
6-fluoro-2-(4-methoxy-2-methylphenyl)-3H-isoindol-1-imine
CID 63291223
6-fluoro-2-[(1-methylpyrazol-4-yl)methyl]-3H-isoindol-1-imine
CID 63291266
2-(3,4-dichlorophenyl)-6-fluoro-3H-isoindol-1-imine
CID 63536476
6-fluoro-2-quinolin-5-yl-3H-isoindol-1-imine
CID 63291206
2-(4-chlorophenyl)-6-fluoro-3H-isoindol-1-imine
CID 63291735
6-fluoro-2-(3-methylphenyl)-3H-isoindol-1-imine
CID 63291650
2-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-3H-isoindol-1-imine
CID 63534774
6-fluoro-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-imine
CID 63291648

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-1-methylpyrazol-4-yl)-6-fluoro-3H-isoindol-1-imine?
The IUPAC name of 2-(3-ethyl-1-methylpyrazol-4-yl)-6-fluoro-3H-isoindol-1-imine (CID 107463466) is 2-(3-ethyl-1-methylpyrazol-4-yl)-6-fluoro-3H-isoindol-1-imine.
What is the SMILES notation for 2-(3-ethyl-1-methylpyrazol-4-yl)-6-fluoro-3H-isoindol-1-imine?
The canonical SMILES for 2-(3-ethyl-1-methylpyrazol-4-yl)-6-fluoro-3H-isoindol-1-imine is [H]/N=C1\c2cc(F)ccc2CN1c1cn(C)nc1CC.
What is the InChIKey of 2-(3-ethyl-1-methylpyrazol-4-yl)-6-fluoro-3H-isoindol-1-imine?
The InChIKey is LSLNIOHLYSHQJZ-JQIJEIRASA-N. The full InChI is InChI=1S/C14H15FN4/c1-3-12-13(8-18(2)17-12)19-7-9-4-5-10(15)6-11(9)14(19)16/h4-6,8,16H,3,7H2,1-2H3/b16-14+.
What are the key properties of 2-(3-ethyl-1-methylpyrazol-4-yl)-6-fluoro-3H-isoindol-1-imine?
2-(3-ethyl-1-methylpyrazol-4-yl)-6-fluoro-3H-isoindol-1-imine has a molecular weight of 258.30 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1-methylpyrazol-4-yl)-6-fluoro-3H-isoindol-1-imine is sourced from PubChem (CID 107463466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).