2-fluoro-5-[(4-propan-2-ylpyrazol-1-yl)methyl]benzonitrile

C14H14FN3 — CID 168900803

IUPAC2-fluoro-5-[(4-propan-2-ylpyrazol-1-yl)methyl]benzonitrile
SMILESCC(C)c1cnn(Cc2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C14H14FN3/c1-10(2)13-7-17-18(9-13)8-11-3-4-14(15)12(5-11)6-16/h3-5,7,9-10H,8H2,1-2H3
InChIKeyOIPYONDLBIOODG-UHFFFAOYSA-N
MW243.28 g/mol
LogP3.07
Rot. Bonds3

About 2-fluoro-5-[(4-propan-2-ylpyrazol-1-yl)methyl]benzonitrile

2-fluoro-5-[(4-propan-2-ylpyrazol-1-yl)methyl]benzonitrile (PubChem CID 168900803) has the molecular formula C14H14FN3 and a molecular weight of 243.28 g/mol. Its IUPAC name is 2-fluoro-5-[(4-propan-2-ylpyrazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(4-propan-2-ylpyrazol-1-yl)methyl]benzonitrile
PubChem CID168900803
Molecular FormulaC14H14FN3
Molecular Weight243.28 g/mol
Exact Mass243.12
IUPAC Name2-fluoro-5-[(4-propan-2-ylpyrazol-1-yl)methyl]benzonitrile
SMILESCC(C)c1cnn(Cc2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C14H14FN3/c1-10(2)13-7-17-18(9-13)8-11-3-4-14(15)12(5-11)6-16/h3-5,7,9-10H,8H2,1-2H3
InChIKeyOIPYONDLBIOODG-UHFFFAOYSA-N
XLogP3.07
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-ethylpyrazol-1-yl)methyl]-2-fluorobenzonitrile
CID 172608047
2-fluoro-4-[(4-iodopyrazol-1-yl)methyl]benzonitrile
CID 178201653
2-fluoro-5-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile
CID 107883246
5-[(1-ethylpyrazol-4-yl)oxymethyl]-2-fluorobenzonitrile
CID 114013035
2-fluoro-5-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 113256193
N-methyl-1-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]ethanamine
CID 62729600
2-fluoro-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile
CID 107883319
1-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]propan-1-ol
CID 103041267
4-amino-1-[(3-cyano-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid
CID 107880942
5-[(4-bromopyrazol-1-yl)methyl]-2-methoxybenzonitrile
CID 65339635
2-fluoro-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile
CID 103758794
1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]propan-1-amine
CID 62730081

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4-propan-2-ylpyrazol-1-yl)methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(4-propan-2-ylpyrazol-1-yl)methyl]benzonitrile (CID 168900803) is 2-fluoro-5-[(4-propan-2-ylpyrazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(4-propan-2-ylpyrazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(4-propan-2-ylpyrazol-1-yl)methyl]benzonitrile is CC(C)c1cnn(Cc2ccc(F)c(C#N)c2)c1.
What is the InChIKey of 2-fluoro-5-[(4-propan-2-ylpyrazol-1-yl)methyl]benzonitrile?
The InChIKey is OIPYONDLBIOODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3/c1-10(2)13-7-17-18(9-13)8-11-3-4-14(15)12(5-11)6-16/h3-5,7,9-10H,8H2,1-2H3.
What are the key properties of 2-fluoro-5-[(4-propan-2-ylpyrazol-1-yl)methyl]benzonitrile?
2-fluoro-5-[(4-propan-2-ylpyrazol-1-yl)methyl]benzonitrile has a molecular weight of 243.28 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(4-propan-2-ylpyrazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 168900803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).