3-fluoro-5-(1-pentylpyrazol-4-yl)benzonitrile

C15H16FN3 — CID 172990844

IUPAC3-fluoro-5-(1-pentylpyrazol-4-yl)benzonitrile
SMILESCCCCCn1cc(-c2cc(F)cc(C#N)c2)cn1
InChIInChI=1S/C15H16FN3/c1-2-3-4-5-19-11-14(10-18-19)13-6-12(9-17)7-15(16)8-13/h6-8,10-11H,2-5H2,1H3
InChIKeyICVMKVWMLJSDRA-UHFFFAOYSA-N
MW257.31 g/mol
LogP3.75
Rot. Bonds5

About 3-fluoro-5-(1-pentylpyrazol-4-yl)benzonitrile

3-fluoro-5-(1-pentylpyrazol-4-yl)benzonitrile (PubChem CID 172990844) has the molecular formula C15H16FN3 and a molecular weight of 257.31 g/mol. Its IUPAC name is 3-fluoro-5-(1-pentylpyrazol-4-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(1-pentylpyrazol-4-yl)benzonitrile
PubChem CID172990844
Molecular FormulaC15H16FN3
Molecular Weight257.31 g/mol
Exact Mass257.13
IUPAC Name3-fluoro-5-(1-pentylpyrazol-4-yl)benzonitrile
SMILESCCCCCn1cc(-c2cc(F)cc(C#N)c2)cn1
InChIInChI=1S/C15H16FN3/c1-2-3-4-5-19-11-14(10-18-19)13-6-12(9-17)7-15(16)8-13/h6-8,10-11H,2-5H2,1H3
InChIKeyICVMKVWMLJSDRA-UHFFFAOYSA-N
XLogP3.75
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(1-pentylpyrazol-4-yl)benzonitrile?
The IUPAC name of 3-fluoro-5-(1-pentylpyrazol-4-yl)benzonitrile (CID 172990844) is 3-fluoro-5-(1-pentylpyrazol-4-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(1-pentylpyrazol-4-yl)benzonitrile?
The canonical SMILES for 3-fluoro-5-(1-pentylpyrazol-4-yl)benzonitrile is CCCCCn1cc(-c2cc(F)cc(C#N)c2)cn1.
What is the InChIKey of 3-fluoro-5-(1-pentylpyrazol-4-yl)benzonitrile?
The InChIKey is ICVMKVWMLJSDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3/c1-2-3-4-5-19-11-14(10-18-19)13-6-12(9-17)7-15(16)8-13/h6-8,10-11H,2-5H2,1H3.
What are the key properties of 3-fluoro-5-(1-pentylpyrazol-4-yl)benzonitrile?
3-fluoro-5-(1-pentylpyrazol-4-yl)benzonitrile has a molecular weight of 257.31 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(1-pentylpyrazol-4-yl)benzonitrile is sourced from PubChem (CID 172990844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).