(E)-3-(5-amino-3-methylpyrazol-1-yl)but-2-enenitrile

C8H10N4 — CID 854933

IUPAC(E)-3-(5-amino-3-methylpyrazol-1-yl)but-2-enenitrile
SMILESC/C(=C\C#N)n1nc(C)cc1N
InChIInChI=1S/C8H10N4/c1-6-5-8(10)12(11-6)7(2)3-4-9/h3,5H,10H2,1-2H3/b7-3+
InChIKeyPKQNVNIJPKXWAL-XVNBXDOJSA-N
MW162.20 g/mol
LogP1.16
Rot. Bonds1

About (E)-3-(5-amino-3-methylpyrazol-1-yl)but-2-enenitrile

(E)-3-(5-amino-3-methylpyrazol-1-yl)but-2-enenitrile (PubChem CID 854933) has the molecular formula C8H10N4 and a molecular weight of 162.20 g/mol. Its IUPAC name is (E)-3-(5-amino-3-methylpyrazol-1-yl)but-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(5-amino-3-methylpyrazol-1-yl)but-2-enenitrile
PubChem CID854933
Molecular FormulaC8H10N4
Molecular Weight162.20 g/mol
Exact Mass162.09
IUPAC Name(E)-3-(5-amino-3-methylpyrazol-1-yl)but-2-enenitrile
SMILESC/C(=C\C#N)n1nc(C)cc1N
InChIInChI=1S/C8H10N4/c1-6-5-8(10)12(11-6)7(2)3-4-9/h3,5H,10H2,1-2H3/b7-3+
InChIKeyPKQNVNIJPKXWAL-XVNBXDOJSA-N
XLogP1.16
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.20
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(5-amino-3-methylpyrazol-1-yl)but-2-enenitrile?
The IUPAC name of (E)-3-(5-amino-3-methylpyrazol-1-yl)but-2-enenitrile (CID 854933) is (E)-3-(5-amino-3-methylpyrazol-1-yl)but-2-enenitrile.
What is the SMILES notation for (E)-3-(5-amino-3-methylpyrazol-1-yl)but-2-enenitrile?
The canonical SMILES for (E)-3-(5-amino-3-methylpyrazol-1-yl)but-2-enenitrile is C/C(=C\C#N)n1nc(C)cc1N.
What is the InChIKey of (E)-3-(5-amino-3-methylpyrazol-1-yl)but-2-enenitrile?
The InChIKey is PKQNVNIJPKXWAL-XVNBXDOJSA-N. The full InChI is InChI=1S/C8H10N4/c1-6-5-8(10)12(11-6)7(2)3-4-9/h3,5H,10H2,1-2H3/b7-3+.
What are the key properties of (E)-3-(5-amino-3-methylpyrazol-1-yl)but-2-enenitrile?
(E)-3-(5-amino-3-methylpyrazol-1-yl)but-2-enenitrile has a molecular weight of 162.20 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-amino-3-methylpyrazol-1-yl)but-2-enenitrile is sourced from PubChem (CID 854933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).