3-fluoro-4-methyl-5-[1-(1H-pyrazol-5-yl)ethylamino]benzonitrile

C13H13FN4 — CID 54881919

IUPAC3-fluoro-4-methyl-5-[1-(1H-pyrazol-5-yl)ethylamino]benzonitrile
SMILESCc1c(F)cc(C#N)cc1NC(C)c1ccn[nH]1
InChIInChI=1S/C13H13FN4/c1-8-11(14)5-10(7-15)6-13(8)17-9(2)12-3-4-16-18-12/h3-6,9,17H,1-2H3,(H,16,18)
InChIKeyKHKUOJDSKXAQLK-UHFFFAOYSA-N
MW244.27 g/mol
LogP2.90
Rot. Bonds3

About 3-fluoro-4-methyl-5-[1-(1H-pyrazol-5-yl)ethylamino]benzonitrile

3-fluoro-4-methyl-5-[1-(1H-pyrazol-5-yl)ethylamino]benzonitrile (PubChem CID 54881919) has the molecular formula C13H13FN4 and a molecular weight of 244.27 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-[1-(1H-pyrazol-5-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-methyl-5-[1-(1H-pyrazol-5-yl)ethylamino]benzonitrile
PubChem CID54881919
Molecular FormulaC13H13FN4
Molecular Weight244.27 g/mol
Exact Mass244.11
IUPAC Name3-fluoro-4-methyl-5-[1-(1H-pyrazol-5-yl)ethylamino]benzonitrile
SMILESCc1c(F)cc(C#N)cc1NC(C)c1ccn[nH]1
InChIInChI=1S/C13H13FN4/c1-8-11(14)5-10(7-15)6-13(8)17-9(2)12-3-4-16-18-12/h3-6,9,17H,1-2H3,(H,16,18)
InChIKeyKHKUOJDSKXAQLK-UHFFFAOYSA-N
XLogP2.90
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-fluoro-4-methyl-5-[1-(1H-pyrazol-5-yl)ethylamino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-difluoro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 60972171
4-[1-(1H-pyrazol-5-yl)ethylamino]benzonitrile
CID 60972524
3-[1-(2,5-dimethylphenyl)ethylamino]-5-fluoro-4-methylbenzonitrile
CID 43728275
3-fluoro-5-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzonitrile
CID 43728427
3-[1-(3-chloro-4-fluorophenyl)ethylamino]-5-fluoro-4-methylbenzonitrile
CID 43728261
3-(1-cyclopropylethylamino)-5-fluoro-4-methylbenzonitrile
CID 43728404
3-[1-(4-bromothiophen-2-yl)ethylamino]-5-fluoro-4-methylbenzonitrile
CID 107354155
5-chloro-2-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 60971531
3-fluoro-4-methyl-5-(pentan-2-ylamino)benzonitrile
CID 43728379
2,5-dimethyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 60973136
3-fluoro-5-(1-methoxypropan-2-ylamino)-4-methylbenzonitrile
CID 62534320
3-fluoro-5-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 79055182

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-5-[1-(1H-pyrazol-5-yl)ethylamino]benzonitrile?
The IUPAC name of 3-fluoro-4-methyl-5-[1-(1H-pyrazol-5-yl)ethylamino]benzonitrile (CID 54881919) is 3-fluoro-4-methyl-5-[1-(1H-pyrazol-5-yl)ethylamino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-methyl-5-[1-(1H-pyrazol-5-yl)ethylamino]benzonitrile?
The canonical SMILES for 3-fluoro-4-methyl-5-[1-(1H-pyrazol-5-yl)ethylamino]benzonitrile is Cc1c(F)cc(C#N)cc1NC(C)c1ccn[nH]1.
What is the InChIKey of 3-fluoro-4-methyl-5-[1-(1H-pyrazol-5-yl)ethylamino]benzonitrile?
The InChIKey is KHKUOJDSKXAQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4/c1-8-11(14)5-10(7-15)6-13(8)17-9(2)12-3-4-16-18-12/h3-6,9,17H,1-2H3,(H,16,18).
What are the key properties of 3-fluoro-4-methyl-5-[1-(1H-pyrazol-5-yl)ethylamino]benzonitrile?
3-fluoro-4-methyl-5-[1-(1H-pyrazol-5-yl)ethylamino]benzonitrile has a molecular weight of 244.27 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-5-[1-(1H-pyrazol-5-yl)ethylamino]benzonitrile is sourced from PubChem (CID 54881919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).