3-(1-tert-butyl-4-formylpyrazol-3-yl)benzonitrile

C15H15N3O — CID 63990734

IUPAC3-(1-tert-butyl-4-formylpyrazol-3-yl)benzonitrile
SMILESCC(C)(C)n1cc(C=O)c(-c2cccc(C#N)c2)n1
InChIInChI=1S/C15H15N3O/c1-15(2,3)18-9-13(10-19)14(17-18)12-6-4-5-11(7-12)8-16/h4-7,9-10H,1-3H3
InChIKeyWWNILCGRVVWWKJ-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.99
Rot. Bonds2

About 3-(1-tert-butyl-4-formylpyrazol-3-yl)benzonitrile

3-(1-tert-butyl-4-formylpyrazol-3-yl)benzonitrile (PubChem CID 63990734) has the molecular formula C15H15N3O and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-(1-tert-butyl-4-formylpyrazol-3-yl)benzonitrile.

Molecular Properties

Compound Name3-(1-tert-butyl-4-formylpyrazol-3-yl)benzonitrile
PubChem CID63990734
Molecular FormulaC15H15N3O
Molecular Weight253.30 g/mol
Exact Mass253.12
IUPAC Name3-(1-tert-butyl-4-formylpyrazol-3-yl)benzonitrile
SMILESCC(C)(C)n1cc(C=O)c(-c2cccc(C#N)c2)n1
InChIInChI=1S/C15H15N3O/c1-15(2,3)18-9-13(10-19)14(17-18)12-6-4-5-11(7-12)8-16/h4-7,9-10H,1-3H3
InChIKeyWWNILCGRVVWWKJ-UHFFFAOYSA-N
XLogP2.99
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butyl-4-formylpyrazol-3-yl)benzonitrile?
The IUPAC name of 3-(1-tert-butyl-4-formylpyrazol-3-yl)benzonitrile (CID 63990734) is 3-(1-tert-butyl-4-formylpyrazol-3-yl)benzonitrile.
What is the SMILES notation for 3-(1-tert-butyl-4-formylpyrazol-3-yl)benzonitrile?
The canonical SMILES for 3-(1-tert-butyl-4-formylpyrazol-3-yl)benzonitrile is CC(C)(C)n1cc(C=O)c(-c2cccc(C#N)c2)n1.
What is the InChIKey of 3-(1-tert-butyl-4-formylpyrazol-3-yl)benzonitrile?
The InChIKey is WWNILCGRVVWWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c1-15(2,3)18-9-13(10-19)14(17-18)12-6-4-5-11(7-12)8-16/h4-7,9-10H,1-3H3.
What are the key properties of 3-(1-tert-butyl-4-formylpyrazol-3-yl)benzonitrile?
3-(1-tert-butyl-4-formylpyrazol-3-yl)benzonitrile has a molecular weight of 253.30 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butyl-4-formylpyrazol-3-yl)benzonitrile is sourced from PubChem (CID 63990734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).