(E)-N-[2-(4-methylpyrazol-1-yl)propyl]hex-3-enamide

C13H21N3O — CID 122565602

IUPAC(E)-N-[2-(4-methylpyrazol-1-yl)propyl]hex-3-enamide
SMILESCC/C=C/CC(=O)NCC(C)n1cc(C)cn1
InChIInChI=1S/C13H21N3O/c1-4-5-6-7-13(17)14-9-12(3)16-10-11(2)8-15-16/h5-6,8,10,12H,4,7,9H2,1-3H3,(H,14,17)/b6-5+
InChIKeyCYGSLSHZECCXLJ-AATRIKPKSA-N
MW235.33 g/mol
LogP2.23
Rot. Bonds6

About (E)-N-[2-(4-methylpyrazol-1-yl)propyl]hex-3-enamide

(E)-N-[2-(4-methylpyrazol-1-yl)propyl]hex-3-enamide (PubChem CID 122565602) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is (E)-N-[2-(4-methylpyrazol-1-yl)propyl]hex-3-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-methylpyrazol-1-yl)propyl]hex-3-enamide
PubChem CID122565602
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name(E)-N-[2-(4-methylpyrazol-1-yl)propyl]hex-3-enamide
SMILESCC/C=C/CC(=O)NCC(C)n1cc(C)cn1
InChIInChI=1S/C13H21N3O/c1-4-5-6-7-13(17)14-9-12(3)16-10-11(2)8-15-16/h5-6,8,10,12H,4,7,9H2,1-3H3,(H,14,17)/b6-5+
InChIKeyCYGSLSHZECCXLJ-AATRIKPKSA-N
XLogP2.23
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-methylpyrazol-1-yl)propyl]hex-3-enamide?
The IUPAC name of (E)-N-[2-(4-methylpyrazol-1-yl)propyl]hex-3-enamide (CID 122565602) is (E)-N-[2-(4-methylpyrazol-1-yl)propyl]hex-3-enamide.
What is the SMILES notation for (E)-N-[2-(4-methylpyrazol-1-yl)propyl]hex-3-enamide?
The canonical SMILES for (E)-N-[2-(4-methylpyrazol-1-yl)propyl]hex-3-enamide is CC/C=C/CC(=O)NCC(C)n1cc(C)cn1.
What is the InChIKey of (E)-N-[2-(4-methylpyrazol-1-yl)propyl]hex-3-enamide?
The InChIKey is CYGSLSHZECCXLJ-AATRIKPKSA-N. The full InChI is InChI=1S/C13H21N3O/c1-4-5-6-7-13(17)14-9-12(3)16-10-11(2)8-15-16/h5-6,8,10,12H,4,7,9H2,1-3H3,(H,14,17)/b6-5+.
What are the key properties of (E)-N-[2-(4-methylpyrazol-1-yl)propyl]hex-3-enamide?
(E)-N-[2-(4-methylpyrazol-1-yl)propyl]hex-3-enamide has a molecular weight of 235.33 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-methylpyrazol-1-yl)propyl]hex-3-enamide is sourced from PubChem (CID 122565602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).