2-(4-methoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile

C15H19N3O — CID 589767

IUPAC2-(4-methoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
SMILESCOc1ccc(C(C#N)N2N=C(C)CC2(C)C)cc1
InChIInChI=1S/C15H19N3O/c1-11-9-15(2,3)18(17-11)14(10-16)12-5-7-13(19-4)8-6-12/h5-8,14H,9H2,1-4H3
InChIKeyOLHVVELHLNIYFC-UHFFFAOYSA-N
MW257.34 g/mol
LogP3.12
Rot. Bonds3

About 2-(4-methoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile

2-(4-methoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile (PubChem CID 589767) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
PubChem CID589767
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name2-(4-methoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
SMILESCOc1ccc(C(C#N)N2N=C(C)CC2(C)C)cc1
InChIInChI=1S/C15H19N3O/c1-11-9-15(2,3)18(17-11)14(10-16)12-5-7-13(19-4)8-6-12/h5-8,14H,9H2,1-4H3
InChIKeyOLHVVELHLNIYFC-UHFFFAOYSA-N
XLogP3.12
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
The IUPAC name of 2-(4-methoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile (CID 589767) is 2-(4-methoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile is COc1ccc(C(C#N)N2N=C(C)CC2(C)C)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
The InChIKey is OLHVVELHLNIYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-11-9-15(2,3)18(17-11)14(10-16)12-5-7-13(19-4)8-6-12/h5-8,14H,9H2,1-4H3.
What are the key properties of 2-(4-methoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
2-(4-methoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile has a molecular weight of 257.34 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile is sourced from PubChem (CID 589767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).