(1E)-1-(2-ethenylpyrazol-3-yl)buta-1,3-dien-2-amine

C9H11N3 — CID 131982931

IUPAC(1E)-1-(2-ethenylpyrazol-3-yl)buta-1,3-dien-2-amine
SMILESC=C/C(N)=C\c1ccnn1C=C
InChIInChI=1S/C9H11N3/c1-3-8(10)7-9-5-6-11-12(9)4-2/h3-7H,1-2,10H2/b8-7+
InChIKeyFOXFOPSWCPEWCB-BQYQJAHWSA-N
MW161.21 g/mol
LogP1.47
Rot. Bonds3

About (1E)-1-(2-ethenylpyrazol-3-yl)buta-1,3-dien-2-amine

(1E)-1-(2-ethenylpyrazol-3-yl)buta-1,3-dien-2-amine (PubChem CID 131982931) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is (1E)-1-(2-ethenylpyrazol-3-yl)buta-1,3-dien-2-amine.

Molecular Properties

Compound Name(1E)-1-(2-ethenylpyrazol-3-yl)buta-1,3-dien-2-amine
PubChem CID131982931
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name(1E)-1-(2-ethenylpyrazol-3-yl)buta-1,3-dien-2-amine
SMILESC=C/C(N)=C\c1ccnn1C=C
InChIInChI=1S/C9H11N3/c1-3-8(10)7-9-5-6-11-12(9)4-2/h3-7H,1-2,10H2/b8-7+
InChIKeyFOXFOPSWCPEWCB-BQYQJAHWSA-N
XLogP1.47
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-(2-ethenylpyrazol-3-yl)buta-1,3-dien-2-amine?
The IUPAC name of (1E)-1-(2-ethenylpyrazol-3-yl)buta-1,3-dien-2-amine (CID 131982931) is (1E)-1-(2-ethenylpyrazol-3-yl)buta-1,3-dien-2-amine.
What is the SMILES notation for (1E)-1-(2-ethenylpyrazol-3-yl)buta-1,3-dien-2-amine?
The canonical SMILES for (1E)-1-(2-ethenylpyrazol-3-yl)buta-1,3-dien-2-amine is C=C/C(N)=C\c1ccnn1C=C.
What is the InChIKey of (1E)-1-(2-ethenylpyrazol-3-yl)buta-1,3-dien-2-amine?
The InChIKey is FOXFOPSWCPEWCB-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H11N3/c1-3-8(10)7-9-5-6-11-12(9)4-2/h3-7H,1-2,10H2/b8-7+.
What are the key properties of (1E)-1-(2-ethenylpyrazol-3-yl)buta-1,3-dien-2-amine?
(1E)-1-(2-ethenylpyrazol-3-yl)buta-1,3-dien-2-amine has a molecular weight of 161.21 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(2-ethenylpyrazol-3-yl)buta-1,3-dien-2-amine is sourced from PubChem (CID 131982931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).