2-(4-methoxyanilino)-2-(1,3,5-trimethylpyrazol-4-yl)acetonitrile

C15H18N4O — CID 60988173

IUPAC2-(4-methoxyanilino)-2-(1,3,5-trimethylpyrazol-4-yl)acetonitrile
SMILESCOc1ccc(NC(C#N)c2c(C)nn(C)c2C)cc1
InChIInChI=1S/C15H18N4O/c1-10-15(11(2)19(3)18-10)14(9-16)17-12-5-7-13(20-4)8-6-12/h5-8,14,17H,1-4H3
InChIKeyJZGJOVICJJQUBW-UHFFFAOYSA-N
MW270.34 g/mol
LogP2.72
Rot. Bonds4

About 2-(4-methoxyanilino)-2-(1,3,5-trimethylpyrazol-4-yl)acetonitrile

2-(4-methoxyanilino)-2-(1,3,5-trimethylpyrazol-4-yl)acetonitrile (PubChem CID 60988173) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 2-(4-methoxyanilino)-2-(1,3,5-trimethylpyrazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-methoxyanilino)-2-(1,3,5-trimethylpyrazol-4-yl)acetonitrile
PubChem CID60988173
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name2-(4-methoxyanilino)-2-(1,3,5-trimethylpyrazol-4-yl)acetonitrile
SMILESCOc1ccc(NC(C#N)c2c(C)nn(C)c2C)cc1
InChIInChI=1S/C15H18N4O/c1-10-15(11(2)19(3)18-10)14(9-16)17-12-5-7-13(20-4)8-6-12/h5-8,14,17H,1-4H3
InChIKeyJZGJOVICJJQUBW-UHFFFAOYSA-N
XLogP2.72
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyanilino)-2-(1,3,5-trimethylpyrazol-4-yl)acetonitrile?
The IUPAC name of 2-(4-methoxyanilino)-2-(1,3,5-trimethylpyrazol-4-yl)acetonitrile (CID 60988173) is 2-(4-methoxyanilino)-2-(1,3,5-trimethylpyrazol-4-yl)acetonitrile.
What is the SMILES notation for 2-(4-methoxyanilino)-2-(1,3,5-trimethylpyrazol-4-yl)acetonitrile?
The canonical SMILES for 2-(4-methoxyanilino)-2-(1,3,5-trimethylpyrazol-4-yl)acetonitrile is COc1ccc(NC(C#N)c2c(C)nn(C)c2C)cc1.
What is the InChIKey of 2-(4-methoxyanilino)-2-(1,3,5-trimethylpyrazol-4-yl)acetonitrile?
The InChIKey is JZGJOVICJJQUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c1-10-15(11(2)19(3)18-10)14(9-16)17-12-5-7-13(20-4)8-6-12/h5-8,14,17H,1-4H3.
What are the key properties of 2-(4-methoxyanilino)-2-(1,3,5-trimethylpyrazol-4-yl)acetonitrile?
2-(4-methoxyanilino)-2-(1,3,5-trimethylpyrazol-4-yl)acetonitrile has a molecular weight of 270.34 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyanilino)-2-(1,3,5-trimethylpyrazol-4-yl)acetonitrile is sourced from PubChem (CID 60988173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).