ethane;4-(4-methylpenta-1,3-dien-2-yl)-1H-pyrazole

C11H18N2 — CID 143862228

IUPACethane;4-(4-methylpenta-1,3-dien-2-yl)-1H-pyrazole
SMILESC=C(C=C(C)C)c1cn[nH]c1.CC
InChIInChI=1S/C9H12N2.C2H6/c1-7(2)4-8(3)9-5-10-11-6-9;1-2/h4-6H,3H2,1-2H3,(H,10,11);1-2H3
InChIKeyOMFFOQKUCXUKAA-UHFFFAOYSA-N
MW178.28 g/mol
LogP3.42
Rot. Bonds2

About ethane;4-(4-methylpenta-1,3-dien-2-yl)-1H-pyrazole

ethane;4-(4-methylpenta-1,3-dien-2-yl)-1H-pyrazole (PubChem CID 143862228) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is ethane;4-(4-methylpenta-1,3-dien-2-yl)-1H-pyrazole.

Molecular Properties

Compound Nameethane;4-(4-methylpenta-1,3-dien-2-yl)-1H-pyrazole
PubChem CID143862228
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Nameethane;4-(4-methylpenta-1,3-dien-2-yl)-1H-pyrazole
SMILESC=C(C=C(C)C)c1cn[nH]c1.CC
InChIInChI=1S/C9H12N2.C2H6/c1-7(2)4-8(3)9-5-10-11-6-9;1-2/h4-6H,3H2,1-2H3,(H,10,11);1-2H3
InChIKeyOMFFOQKUCXUKAA-UHFFFAOYSA-N
XLogP3.42
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;4-(4-methylpenta-1,3-dien-2-yl)-1H-pyrazole?
The IUPAC name of ethane;4-(4-methylpenta-1,3-dien-2-yl)-1H-pyrazole (CID 143862228) is ethane;4-(4-methylpenta-1,3-dien-2-yl)-1H-pyrazole.
What is the SMILES notation for ethane;4-(4-methylpenta-1,3-dien-2-yl)-1H-pyrazole?
The canonical SMILES for ethane;4-(4-methylpenta-1,3-dien-2-yl)-1H-pyrazole is C=C(C=C(C)C)c1cn[nH]c1.CC.
What is the InChIKey of ethane;4-(4-methylpenta-1,3-dien-2-yl)-1H-pyrazole?
The InChIKey is OMFFOQKUCXUKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2.C2H6/c1-7(2)4-8(3)9-5-10-11-6-9;1-2/h4-6H,3H2,1-2H3,(H,10,11);1-2H3.
What are the key properties of ethane;4-(4-methylpenta-1,3-dien-2-yl)-1H-pyrazole?
ethane;4-(4-methylpenta-1,3-dien-2-yl)-1H-pyrazole has a molecular weight of 178.28 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(4-methylpenta-1,3-dien-2-yl)-1H-pyrazole is sourced from PubChem (CID 143862228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).