1-(4-ethoxyphenyl)pyrazole-4-carbonitrile

C12H11N3O — CID 82284363

IUPAC1-(4-ethoxyphenyl)pyrazole-4-carbonitrile
SMILESCCOc1ccc(-n2cc(C#N)cn2)cc1
InChIInChI=1S/C12H11N3O/c1-2-16-12-5-3-11(4-6-12)15-9-10(7-13)8-14-15/h3-6,8-9H,2H2,1H3
InChIKeyWKNAGPADICDZNT-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.14
Rot. Bonds3

About 1-(4-ethoxyphenyl)pyrazole-4-carbonitrile

1-(4-ethoxyphenyl)pyrazole-4-carbonitrile (PubChem CID 82284363) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)pyrazole-4-carbonitrile
PubChem CID82284363
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name1-(4-ethoxyphenyl)pyrazole-4-carbonitrile
SMILESCCOc1ccc(-n2cc(C#N)cn2)cc1
InChIInChI=1S/C12H11N3O/c1-2-16-12-5-3-11(4-6-12)15-9-10(7-13)8-14-15/h3-6,8-9H,2H2,1H3
InChIKeyWKNAGPADICDZNT-UHFFFAOYSA-N
XLogP2.14
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)pyrazole-4-carbonitrile?
The IUPAC name of 1-(4-ethoxyphenyl)pyrazole-4-carbonitrile (CID 82284363) is 1-(4-ethoxyphenyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-(4-ethoxyphenyl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-(4-ethoxyphenyl)pyrazole-4-carbonitrile is CCOc1ccc(-n2cc(C#N)cn2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)pyrazole-4-carbonitrile?
The InChIKey is WKNAGPADICDZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-2-16-12-5-3-11(4-6-12)15-9-10(7-13)8-14-15/h3-6,8-9H,2H2,1H3.
What are the key properties of 1-(4-ethoxyphenyl)pyrazole-4-carbonitrile?
1-(4-ethoxyphenyl)pyrazole-4-carbonitrile has a molecular weight of 213.24 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 82284363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).