(E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enenitrile

C8H9N3 — CID 131238658

IUPAC(E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enenitrile
SMILESCc1cnn(C)c1/C=C/C#N
InChIInChI=1S/C8H9N3/c1-7-6-10-11(2)8(7)4-3-5-9/h3-4,6H,1-2H3/b4-3+
InChIKeyXLIMDLDHVXUASQ-ONEGZZNKSA-N
MW147.18 g/mol
LogP1.27
Rot. Bonds1

About (E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enenitrile

(E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enenitrile (PubChem CID 131238658) has the molecular formula C8H9N3 and a molecular weight of 147.18 g/mol. Its IUPAC name is (E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enenitrile
PubChem CID131238658
Molecular FormulaC8H9N3
Molecular Weight147.18 g/mol
Exact Mass147.08
IUPAC Name(E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enenitrile
SMILESCc1cnn(C)c1/C=C/C#N
InChIInChI=1S/C8H9N3/c1-7-6-10-11(2)8(7)4-3-5-9/h3-4,6H,1-2H3/b4-3+
InChIKeyXLIMDLDHVXUASQ-ONEGZZNKSA-N
XLogP1.27
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enenitrile (CID 131238658) is (E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enenitrile is Cc1cnn(C)c1/C=C/C#N.
What is the InChIKey of (E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enenitrile?
The InChIKey is XLIMDLDHVXUASQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H9N3/c1-7-6-10-11(2)8(7)4-3-5-9/h3-4,6H,1-2H3/b4-3+.
What are the key properties of (E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enenitrile?
(E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enenitrile has a molecular weight of 147.18 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 131238658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).