4-methoxy-2-(1-pentylpyrazol-4-yl)benzonitrile

C16H19N3O — CID 172989906

IUPAC4-methoxy-2-(1-pentylpyrazol-4-yl)benzonitrile
SMILESCCCCCn1cc(-c2cc(OC)ccc2C#N)cn1
InChIInChI=1S/C16H19N3O/c1-3-4-5-8-19-12-14(11-18-19)16-9-15(20-2)7-6-13(16)10-17/h6-7,9,11-12H,3-5,8H2,1-2H3
InChIKeyIFPHHDSIQOQLKP-UHFFFAOYSA-N
MW269.35 g/mol
LogP3.62
Rot. Bonds6

About 4-methoxy-2-(1-pentylpyrazol-4-yl)benzonitrile

4-methoxy-2-(1-pentylpyrazol-4-yl)benzonitrile (PubChem CID 172989906) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 4-methoxy-2-(1-pentylpyrazol-4-yl)benzonitrile.

Molecular Properties

Compound Name4-methoxy-2-(1-pentylpyrazol-4-yl)benzonitrile
PubChem CID172989906
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name4-methoxy-2-(1-pentylpyrazol-4-yl)benzonitrile
SMILESCCCCCn1cc(-c2cc(OC)ccc2C#N)cn1
InChIInChI=1S/C16H19N3O/c1-3-4-5-8-19-12-14(11-18-19)16-9-15(20-2)7-6-13(16)10-17/h6-7,9,11-12H,3-5,8H2,1-2H3
InChIKeyIFPHHDSIQOQLKP-UHFFFAOYSA-N
XLogP3.62
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-methoxy-2-(1-pentylpyrazol-4-yl)benzonitrile?
The IUPAC name of 4-methoxy-2-(1-pentylpyrazol-4-yl)benzonitrile (CID 172989906) is 4-methoxy-2-(1-pentylpyrazol-4-yl)benzonitrile.
What is the SMILES notation for 4-methoxy-2-(1-pentylpyrazol-4-yl)benzonitrile?
The canonical SMILES for 4-methoxy-2-(1-pentylpyrazol-4-yl)benzonitrile is CCCCCn1cc(-c2cc(OC)ccc2C#N)cn1.
What is the InChIKey of 4-methoxy-2-(1-pentylpyrazol-4-yl)benzonitrile?
The InChIKey is IFPHHDSIQOQLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-3-4-5-8-19-12-14(11-18-19)16-9-15(20-2)7-6-13(16)10-17/h6-7,9,11-12H,3-5,8H2,1-2H3.
What are the key properties of 4-methoxy-2-(1-pentylpyrazol-4-yl)benzonitrile?
4-methoxy-2-(1-pentylpyrazol-4-yl)benzonitrile has a molecular weight of 269.35 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(1-pentylpyrazol-4-yl)benzonitrile is sourced from PubChem (CID 172989906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).