3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-4-fluorobenzonitrile

C14H15FN4 — CID 112705360

IUPAC3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-4-fluorobenzonitrile
SMILESCc1nn(C)cc1CNCc1cc(C#N)ccc1F
InChIInChI=1S/C14H15FN4/c1-10-13(9-19(2)18-10)8-17-7-12-5-11(6-16)3-4-14(12)15/h3-5,9,17H,7-8H2,1-2H3
InChIKeyLELAVTLHJAYQPM-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.03
Rot. Bonds4

About 3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-4-fluorobenzonitrile

3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-4-fluorobenzonitrile (PubChem CID 112705360) has the molecular formula C14H15FN4 and a molecular weight of 258.30 g/mol. Its IUPAC name is 3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-4-fluorobenzonitrile
PubChem CID112705360
Molecular FormulaC14H15FN4
Molecular Weight258.30 g/mol
Exact Mass258.13
IUPAC Name3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-4-fluorobenzonitrile
SMILESCc1nn(C)cc1CNCc1cc(C#N)ccc1F
InChIInChI=1S/C14H15FN4/c1-10-13(9-19(2)18-10)8-17-7-12-5-11(6-16)3-4-14(12)15/h3-5,9,17H,7-8H2,1-2H3
InChIKeyLELAVTLHJAYQPM-UHFFFAOYSA-N
XLogP2.03
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzonitrile
CID 102664980
4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile
CID 83089078
2-[(1,3-dimethylpyrazol-4-yl)methylamino]acetonitrile
CID 112669035
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-fluoro-4-methylphenyl)methanamine
CID 112705206
4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-methoxybenzonitrile
CID 104848143
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-methylphenyl)methanamine
CID 112668570
1-(2,4-dichlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine
CID 112705196
4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-2-fluorophenol
CID 103851784
3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile
CID 28586852
4-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 115990135
3-[(1,3-dimethylpyrazol-4-yl)methylamino]propanenitrile
CID 83085525
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-3-methylaniline
CID 82686795

Frequently Asked Questions

What is the IUPAC name of 3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-4-fluorobenzonitrile (CID 112705360) is 3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-4-fluorobenzonitrile is Cc1nn(C)cc1CNCc1cc(C#N)ccc1F.
What is the InChIKey of 3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-4-fluorobenzonitrile?
The InChIKey is LELAVTLHJAYQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4/c1-10-13(9-19(2)18-10)8-17-7-12-5-11(6-16)3-4-14(12)15/h3-5,9,17H,7-8H2,1-2H3.
What are the key properties of 3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-4-fluorobenzonitrile?
3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-4-fluorobenzonitrile has a molecular weight of 258.30 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 112705360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).