1-(4-formylphenyl)-5-methylpyrazole-3-carbonitrile;2-methoxy-2-methylpropane

C17H21N3O2 — CID 176947955

IUPAC1-(4-formylphenyl)-5-methylpyrazole-3-carbonitrile;2-methoxy-2-methylpropane
SMILESCOC(C)(C)C.Cc1cc(C#N)nn1-c1ccc(C=O)cc1
InChIInChI=1S/C12H9N3O.C5H12O/c1-9-6-11(7-13)14-15(9)12-4-2-10(8-16)3-5-12;1-5(2,3)6-4/h2-6,8H,1H3;1-4H3
InChIKeySFLWOXATBJXTJG-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.30
Rot. Bonds2

About 1-(4-formylphenyl)-5-methylpyrazole-3-carbonitrile;2-methoxy-2-methylpropane

1-(4-formylphenyl)-5-methylpyrazole-3-carbonitrile;2-methoxy-2-methylpropane (PubChem CID 176947955) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-(4-formylphenyl)-5-methylpyrazole-3-carbonitrile;2-methoxy-2-methylpropane.

Molecular Properties

Compound Name1-(4-formylphenyl)-5-methylpyrazole-3-carbonitrile;2-methoxy-2-methylpropane
PubChem CID176947955
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-(4-formylphenyl)-5-methylpyrazole-3-carbonitrile;2-methoxy-2-methylpropane
SMILESCOC(C)(C)C.Cc1cc(C#N)nn1-c1ccc(C=O)cc1
InChIInChI=1S/C12H9N3O.C5H12O/c1-9-6-11(7-13)14-15(9)12-4-2-10(8-16)3-5-12;1-5(2,3)6-4/h2-6,8H,1H3;1-4H3
InChIKeySFLWOXATBJXTJG-UHFFFAOYSA-N
XLogP3.30
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-formylphenyl)-5-methylpyrazole-3-carbonitrile;2-methoxy-2-methylpropane?
The IUPAC name of 1-(4-formylphenyl)-5-methylpyrazole-3-carbonitrile;2-methoxy-2-methylpropane (CID 176947955) is 1-(4-formylphenyl)-5-methylpyrazole-3-carbonitrile;2-methoxy-2-methylpropane.
What is the SMILES notation for 1-(4-formylphenyl)-5-methylpyrazole-3-carbonitrile;2-methoxy-2-methylpropane?
The canonical SMILES for 1-(4-formylphenyl)-5-methylpyrazole-3-carbonitrile;2-methoxy-2-methylpropane is COC(C)(C)C.Cc1cc(C#N)nn1-c1ccc(C=O)cc1.
What is the InChIKey of 1-(4-formylphenyl)-5-methylpyrazole-3-carbonitrile;2-methoxy-2-methylpropane?
The InChIKey is SFLWOXATBJXTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O.C5H12O/c1-9-6-11(7-13)14-15(9)12-4-2-10(8-16)3-5-12;1-5(2,3)6-4/h2-6,8H,1H3;1-4H3.
What are the key properties of 1-(4-formylphenyl)-5-methylpyrazole-3-carbonitrile;2-methoxy-2-methylpropane?
1-(4-formylphenyl)-5-methylpyrazole-3-carbonitrile;2-methoxy-2-methylpropane has a molecular weight of 299.37 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-formylphenyl)-5-methylpyrazole-3-carbonitrile;2-methoxy-2-methylpropane is sourced from PubChem (CID 176947955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).