4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorobenzonitrile

C15H16FN3 — CID 82693497

IUPAC4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorobenzonitrile
SMILESCCc1cc(CC)n(Cc2ccc(C#N)cc2F)n1
InChIInChI=1S/C15H16FN3/c1-3-13-8-14(4-2)19(18-13)10-12-6-5-11(9-17)7-15(12)16/h5-8H,3-4,10H2,1-2H3
InChIKeyILYKUUTXWWHLLJ-UHFFFAOYSA-N
MW257.31 g/mol
LogP3.07
Rot. Bonds4

About 4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorobenzonitrile

4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorobenzonitrile (PubChem CID 82693497) has the molecular formula C15H16FN3 and a molecular weight of 257.31 g/mol. Its IUPAC name is 4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorobenzonitrile
PubChem CID82693497
Molecular FormulaC15H16FN3
Molecular Weight257.31 g/mol
Exact Mass257.13
IUPAC Name4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorobenzonitrile
SMILESCCc1cc(CC)n(Cc2ccc(C#N)cc2F)n1
InChIInChI=1S/C15H16FN3/c1-3-13-8-14(4-2)19(18-13)10-12-6-5-11(9-17)7-15(12)16/h5-8H,3-4,10H2,1-2H3
InChIKeyILYKUUTXWWHLLJ-UHFFFAOYSA-N
XLogP3.07
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol
CID 82698861
4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluoroaniline
CID 82692094
4-[(3-amino-5-methylpyrazol-1-yl)methyl]-3-fluorobenzonitrile
CID 114253283
4-(2-bromoethyl)-3-fluorobenzonitrile
CID 142784227
3-amino-4-(3,5-diethylpyrazol-1-yl)benzonitrile
CID 82692311
4-[[4-(2-aminobutyl)imidazol-1-yl]methyl]-3-fluorobenzonitrile
CID 106721249
3-fluoro-4-[(4-iodo-6-oxopyridazin-1-yl)methyl]benzonitrile
CID 114553603
2-[(3,5-diethylpyrazol-1-yl)methyl]-5-fluorobenzenecarbothioamide
CID 82692392
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
3-[3-(3,5-diethylpyrazol-1-yl)propoxy]benzonitrile
CID 82696240
[4-[(3,5-diethylpyrazol-1-yl)methyl]-3-methylphenyl]methanamine
CID 114479159
4-[[ethyl(prop-2-enyl)amino]methyl]-3-fluorobenzonitrile
CID 47038993

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorobenzonitrile (CID 82693497) is 4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorobenzonitrile is CCc1cc(CC)n(Cc2ccc(C#N)cc2F)n1.
What is the InChIKey of 4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorobenzonitrile?
The InChIKey is ILYKUUTXWWHLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3/c1-3-13-8-14(4-2)19(18-13)10-12-6-5-11(9-17)7-15(12)16/h5-8H,3-4,10H2,1-2H3.
What are the key properties of 4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorobenzonitrile?
4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorobenzonitrile has a molecular weight of 257.31 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 82693497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).