2-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile

C13H13FN4 — CID 104626482

IUPAC2-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
SMILESCn1ccc(CCNc2cccc(F)c2C#N)n1
InChIInChI=1S/C13H13FN4/c1-18-8-6-10(17-18)5-7-16-13-4-2-3-12(14)11(13)9-15/h2-4,6,8,16H,5,7H2,1H3
InChIKeyROKOWGYYZKWDNB-UHFFFAOYSA-N
MW244.27 g/mol
LogP2.09
Rot. Bonds4

About 2-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile

2-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile (PubChem CID 104626482) has the molecular formula C13H13FN4 and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
PubChem CID104626482
Molecular FormulaC13H13FN4
Molecular Weight244.27 g/mol
Exact Mass244.11
IUPAC Name2-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
SMILESCn1ccc(CCNc2cccc(F)c2C#N)n1
InChIInChI=1S/C13H13FN4/c1-18-8-6-10(17-18)5-7-16-13-4-2-3-12(14)11(13)9-15/h2-4,6,8,16H,5,7H2,1H3
InChIKeyROKOWGYYZKWDNB-UHFFFAOYSA-N
XLogP2.09
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 114143992
2-ethylsulfanyl-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 106105144
2-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-6-fluorobenzonitrile
CID 133415179
2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
CID 113345409
2-[2-(3,5-difluorophenyl)ethylamino]-6-fluorobenzonitrile
CID 78988425
2-fluoro-6-(2-methylsulfanylethylamino)benzonitrile
CID 78911018
2-fluoro-6-(octylamino)benzonitrile
CID 43580179
2-[2-(azepan-1-yl)ethylamino]-6-fluorobenzonitrile
CID 52855451
5-[2-(1-methylpyrazol-3-yl)ethylamino]pyridine-2-carbonitrile
CID 104626517
4-bromo-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 106105146
2-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline
CID 19619185
2-ethylsulfonyl-N-[2-(1-methylpyrazol-3-yl)ethyl]aniline
CID 102846547

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile?
The IUPAC name of 2-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile (CID 104626482) is 2-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile is Cn1ccc(CCNc2cccc(F)c2C#N)n1.
What is the InChIKey of 2-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile?
The InChIKey is ROKOWGYYZKWDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4/c1-18-8-6-10(17-18)5-7-16-13-4-2-3-12(14)11(13)9-15/h2-4,6,8,16H,5,7H2,1H3.
What are the key properties of 2-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile?
2-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile has a molecular weight of 244.27 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile is sourced from PubChem (CID 104626482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).