4-(6-methylideneoct-2-en-3-yl)-1H-pyrazole

C12H18N2 — CID 123353339

IUPAC4-(6-methylideneoct-2-en-3-yl)-1H-pyrazole
SMILESC=C(CC)CCC(=CC)c1cn[nH]c1
InChIInChI=1S/C12H18N2/c1-4-10(3)6-7-11(5-2)12-8-13-14-9-12/h5,8-9H,3-4,6-7H2,1-2H3,(H,13,14)
InChIKeyZNUJTNQZTZDYKU-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.56
Rot. Bonds5

About 4-(6-methylideneoct-2-en-3-yl)-1H-pyrazole

4-(6-methylideneoct-2-en-3-yl)-1H-pyrazole (PubChem CID 123353339) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 4-(6-methylideneoct-2-en-3-yl)-1H-pyrazole.

Molecular Properties

Compound Name4-(6-methylideneoct-2-en-3-yl)-1H-pyrazole
PubChem CID123353339
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name4-(6-methylideneoct-2-en-3-yl)-1H-pyrazole
SMILESC=C(CC)CCC(=CC)c1cn[nH]c1
InChIInChI=1S/C12H18N2/c1-4-10(3)6-7-11(5-2)12-8-13-14-9-12/h5,8-9H,3-4,6-7H2,1-2H3,(H,13,14)
InChIKeyZNUJTNQZTZDYKU-UHFFFAOYSA-N
XLogP3.56
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-(6-methylideneoct-2-en-3-yl)-1H-pyrazole?
The IUPAC name of 4-(6-methylideneoct-2-en-3-yl)-1H-pyrazole (CID 123353339) is 4-(6-methylideneoct-2-en-3-yl)-1H-pyrazole.
What is the SMILES notation for 4-(6-methylideneoct-2-en-3-yl)-1H-pyrazole?
The canonical SMILES for 4-(6-methylideneoct-2-en-3-yl)-1H-pyrazole is C=C(CC)CCC(=CC)c1cn[nH]c1.
What is the InChIKey of 4-(6-methylideneoct-2-en-3-yl)-1H-pyrazole?
The InChIKey is ZNUJTNQZTZDYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-4-10(3)6-7-11(5-2)12-8-13-14-9-12/h5,8-9H,3-4,6-7H2,1-2H3,(H,13,14).
What are the key properties of 4-(6-methylideneoct-2-en-3-yl)-1H-pyrazole?
4-(6-methylideneoct-2-en-3-yl)-1H-pyrazole has a molecular weight of 190.29 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methylideneoct-2-en-3-yl)-1H-pyrazole is sourced from PubChem (CID 123353339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).