4-[(4-ethylpyrazol-1-yl)methyl]-2-fluorobenzonitrile

C13H12FN3 — CID 172608047

IUPAC4-[(4-ethylpyrazol-1-yl)methyl]-2-fluorobenzonitrile
SMILESCCc1cnn(Cc2ccc(C#N)c(F)c2)c1
InChIInChI=1S/C13H12FN3/c1-2-10-7-16-17(8-10)9-11-3-4-12(6-15)13(14)5-11/h3-5,7-8H,2,9H2,1H3
InChIKeyOVKQGBFDSIKXHL-UHFFFAOYSA-N
MW229.26 g/mol
LogP2.50
Rot. Bonds3

About 4-[(4-ethylpyrazol-1-yl)methyl]-2-fluorobenzonitrile

4-[(4-ethylpyrazol-1-yl)methyl]-2-fluorobenzonitrile (PubChem CID 172608047) has the molecular formula C13H12FN3 and a molecular weight of 229.26 g/mol. Its IUPAC name is 4-[(4-ethylpyrazol-1-yl)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(4-ethylpyrazol-1-yl)methyl]-2-fluorobenzonitrile
PubChem CID172608047
Molecular FormulaC13H12FN3
Molecular Weight229.26 g/mol
Exact Mass229.10
IUPAC Name4-[(4-ethylpyrazol-1-yl)methyl]-2-fluorobenzonitrile
SMILESCCc1cnn(Cc2ccc(C#N)c(F)c2)c1
InChIInChI=1S/C13H12FN3/c1-2-10-7-16-17(8-10)9-11-3-4-12(6-15)13(14)5-11/h3-5,7-8H,2,9H2,1H3
InChIKeyOVKQGBFDSIKXHL-UHFFFAOYSA-N
XLogP2.50
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[(4-iodopyrazol-1-yl)methyl]benzonitrile
CID 178201653
3-[(4-ethylpyrazol-1-yl)methyl]benzonitrile
CID 130219655
2-[(4-ethylpyrazol-1-yl)methyl]benzonitrile
CID 130219428
2-fluoro-5-[(4-propan-2-ylpyrazol-1-yl)methyl]benzonitrile
CID 168900803
[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]methanamine
CID 82929588
4-[(4-ethylpyrazol-1-yl)methyl]benzoic acid
CID 130219911
2-fluoro-4-(morpholin-4-ylmethyl)benzonitrile
CID 66703677
5-[(4-bromopyrazol-1-yl)methyl]-2-methoxybenzonitrile
CID 65339635
2-fluoro-4-(nitrosomethyl)benzonitrile
CID 123142497
2-fluoro-4-(methoxymethyl)benzonitrile
CID 117276304
2-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-fluorobenzonitrile;hydrochloride
CID 146194960
1-[(3,4-difluorophenyl)methyl]-4-iodopyrazole
CID 78997583

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpyrazol-1-yl)methyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[(4-ethylpyrazol-1-yl)methyl]-2-fluorobenzonitrile (CID 172608047) is 4-[(4-ethylpyrazol-1-yl)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[(4-ethylpyrazol-1-yl)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[(4-ethylpyrazol-1-yl)methyl]-2-fluorobenzonitrile is CCc1cnn(Cc2ccc(C#N)c(F)c2)c1.
What is the InChIKey of 4-[(4-ethylpyrazol-1-yl)methyl]-2-fluorobenzonitrile?
The InChIKey is OVKQGBFDSIKXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3/c1-2-10-7-16-17(8-10)9-11-3-4-12(6-15)13(14)5-11/h3-5,7-8H,2,9H2,1H3.
What are the key properties of 4-[(4-ethylpyrazol-1-yl)methyl]-2-fluorobenzonitrile?
4-[(4-ethylpyrazol-1-yl)methyl]-2-fluorobenzonitrile has a molecular weight of 229.26 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylpyrazol-1-yl)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 172608047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).