2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]-5-fluorobenzonitrile

C14H14ClFN4 — CID 82016193

IUPAC2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]-5-fluorobenzonitrile
SMILESCCc1nn(C)c(CNc2ccc(F)cc2C#N)c1Cl
InChIInChI=1S/C14H14ClFN4/c1-3-11-14(15)13(20(2)19-11)8-18-12-5-4-10(16)6-9(12)7-17/h4-6,18H,3,8H2,1-2H3
InChIKeyYFJGQYQTOMZTFP-UHFFFAOYSA-N
MW292.75 g/mol
LogP3.26
Rot. Bonds4

About 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]-5-fluorobenzonitrile

2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]-5-fluorobenzonitrile (PubChem CID 82016193) has the molecular formula C14H14ClFN4 and a molecular weight of 292.75 g/mol. Its IUPAC name is 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]-5-fluorobenzonitrile
PubChem CID82016193
Molecular FormulaC14H14ClFN4
Molecular Weight292.75 g/mol
Exact Mass292.09
IUPAC Name2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]-5-fluorobenzonitrile
SMILESCCc1nn(C)c(CNc2ccc(F)cc2C#N)c1Cl
InChIInChI=1S/C14H14ClFN4/c1-3-11-14(15)13(20(2)19-11)8-18-12-5-4-10(16)6-9(12)7-17/h4-6,18H,3,8H2,1-2H3
InChIKeyYFJGQYQTOMZTFP-UHFFFAOYSA-N
XLogP3.26
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.75
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile
CID 107807730
5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile
CID 82693849
2-bromo-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-methylaniline
CID 82757818
2-[(3-ethylimidazol-4-yl)methylamino]-5-fluorobenzonitrile
CID 82016694
2-[(5-ethylfuran-2-yl)methylamino]-5-fluorobenzonitrile
CID 82015552
(1S)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81365053
5-fluoro-2-[(5-methylpyrazin-2-yl)methylamino]benzonitrile
CID 63673297
2-[(4-chloro-3-fluorophenyl)methylamino]-5-fluorobenzonitrile
CID 82012960
3-bromo-4-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile
CID 107789985
1-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 115377560
5-fluoro-2-[(3,4,5-trifluorophenyl)methylamino]benzonitrile
CID 82014691
5-fluoro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 82015763

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]-5-fluorobenzonitrile?
The IUPAC name of 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]-5-fluorobenzonitrile (CID 82016193) is 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]-5-fluorobenzonitrile is CCc1nn(C)c(CNc2ccc(F)cc2C#N)c1Cl.
What is the InChIKey of 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]-5-fluorobenzonitrile?
The InChIKey is YFJGQYQTOMZTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN4/c1-3-11-14(15)13(20(2)19-11)8-18-12-5-4-10(16)6-9(12)7-17/h4-6,18H,3,8H2,1-2H3.
What are the key properties of 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]-5-fluorobenzonitrile?
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]-5-fluorobenzonitrile has a molecular weight of 292.75 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]-5-fluorobenzonitrile is sourced from PubChem (CID 82016193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).