(1E,3Z)-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine

C9H13N3 — CID 118951930

IUPAC(1E,3Z)-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine
SMILESC/C=C\C(=C/N)c1cnn(C)c1
InChIInChI=1S/C9H13N3/c1-3-4-8(5-10)9-6-11-12(2)7-9/h3-7H,10H2,1-2H3/b4-3-,8-5+
InChIKeyNOERQGSLIPYOEP-HMRFFJRGSA-N
MW163.22 g/mol
LogP1.30
Rot. Bonds2

About (1E,3Z)-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine

(1E,3Z)-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine (PubChem CID 118951930) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is (1E,3Z)-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E,3Z)-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine
PubChem CID118951930
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name(1E,3Z)-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine
SMILESC/C=C\C(=C/N)c1cnn(C)c1
InChIInChI=1S/C9H13N3/c1-3-4-8(5-10)9-6-11-12(2)7-9/h3-7H,10H2,1-2H3/b4-3-,8-5+
InChIKeyNOERQGSLIPYOEP-HMRFFJRGSA-N
XLogP1.30
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.30
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,3Z)-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine?
The IUPAC name of (1E,3Z)-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine (CID 118951930) is (1E,3Z)-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine.
What is the SMILES notation for (1E,3Z)-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine?
The canonical SMILES for (1E,3Z)-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine is C/C=C\C(=C/N)c1cnn(C)c1.
What is the InChIKey of (1E,3Z)-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine?
The InChIKey is NOERQGSLIPYOEP-HMRFFJRGSA-N. The full InChI is InChI=1S/C9H13N3/c1-3-4-8(5-10)9-6-11-12(2)7-9/h3-7H,10H2,1-2H3/b4-3-,8-5+.
What are the key properties of (1E,3Z)-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine?
(1E,3Z)-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine has a molecular weight of 163.22 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine is sourced from PubChem (CID 118951930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).