4-fluoro-2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzonitrile

C14H15FN4 — CID 107904936

IUPAC4-fluoro-2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzonitrile
SMILESCn1nccc1CCNCc1cc(F)ccc1C#N
InChIInChI=1S/C14H15FN4/c1-19-14(5-7-18-19)4-6-17-10-12-8-13(15)3-2-11(12)9-16/h2-3,5,7-8,17H,4,6,10H2,1H3
InChIKeyYUBIUGXICBYERZ-UHFFFAOYSA-N
MW258.30 g/mol
LogP1.76
Rot. Bonds5

About 4-fluoro-2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzonitrile

4-fluoro-2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzonitrile (PubChem CID 107904936) has the molecular formula C14H15FN4 and a molecular weight of 258.30 g/mol. Its IUPAC name is 4-fluoro-2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzonitrile
PubChem CID107904936
Molecular FormulaC14H15FN4
Molecular Weight258.30 g/mol
Exact Mass258.13
IUPAC Name4-fluoro-2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzonitrile
SMILESCn1nccc1CCNCc1cc(F)ccc1C#N
InChIInChI=1S/C14H15FN4/c1-19-14(5-7-18-19)4-6-17-10-12-8-13(15)3-2-11(12)9-16/h2-3,5,7-8,17H,4,6,10H2,1H3
InChIKeyYUBIUGXICBYERZ-UHFFFAOYSA-N
XLogP1.76
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromo-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694277
N-[(5-fluoro-2-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 103005720
4-fluoro-2-[[2-(4-fluorophenyl)ethylamino]methyl]benzonitrile
CID 107903670
2-(2-methylpyrazol-3-yl)-N-[(2,4,5-trifluorophenyl)methyl]ethanamine
CID 104694562
4-fluoro-2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzonitrile
CID 103760725
4-[2-(2-methylpyrazol-3-yl)ethylamino]benzene-1,2-dicarbonitrile
CID 107789369
4-fluoro-2-[[2-(triazol-1-yl)ethylamino]methyl]benzonitrile
CID 107904778
4-fluoro-2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106417211
N-[(5-bromo-2-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694333
N-[(2-fluoro-5-methylphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694469
2-[(decylamino)methyl]-4-fluorobenzonitrile
CID 107904517
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 103004862

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzonitrile (CID 107904936) is 4-fluoro-2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzonitrile is Cn1nccc1CCNCc1cc(F)ccc1C#N.
What is the InChIKey of 4-fluoro-2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzonitrile?
The InChIKey is YUBIUGXICBYERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4/c1-19-14(5-7-18-19)4-6-17-10-12-8-13(15)3-2-11(12)9-16/h2-3,5,7-8,17H,4,6,10H2,1H3.
What are the key properties of 4-fluoro-2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzonitrile?
4-fluoro-2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzonitrile has a molecular weight of 258.30 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 107904936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).