1-(4-methylhexyl)pyrazole

C10H18N2 — CID 57101165

IUPAC1-(4-methylhexyl)pyrazole
SMILESCCC(C)CCCn1cccn1
InChIInChI=1S/C10H18N2/c1-3-10(2)6-4-8-12-9-5-7-11-12/h5,7,9-10H,3-4,6,8H2,1-2H3
InChIKeyITGLMWHQENHCKY-UHFFFAOYSA-N
MW166.27 g/mol
LogP2.71
Rot. Bonds5

About 1-(4-methylhexyl)pyrazole

1-(4-methylhexyl)pyrazole (PubChem CID 57101165) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is 1-(4-methylhexyl)pyrazole.

Molecular Properties

Compound Name1-(4-methylhexyl)pyrazole
PubChem CID57101165
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC Name1-(4-methylhexyl)pyrazole
SMILESCCC(C)CCCn1cccn1
InChIInChI=1S/C10H18N2/c1-3-10(2)6-4-8-12-9-5-7-11-12/h5,7,9-10H,3-4,6,8H2,1-2H3
InChIKeyITGLMWHQENHCKY-UHFFFAOYSA-N
XLogP2.71
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylhexyl)pyrazole?
The IUPAC name of 1-(4-methylhexyl)pyrazole (CID 57101165) is 1-(4-methylhexyl)pyrazole.
What is the SMILES notation for 1-(4-methylhexyl)pyrazole?
The canonical SMILES for 1-(4-methylhexyl)pyrazole is CCC(C)CCCn1cccn1.
What is the InChIKey of 1-(4-methylhexyl)pyrazole?
The InChIKey is ITGLMWHQENHCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2/c1-3-10(2)6-4-8-12-9-5-7-11-12/h5,7,9-10H,3-4,6,8H2,1-2H3.
What are the key properties of 1-(4-methylhexyl)pyrazole?
1-(4-methylhexyl)pyrazole has a molecular weight of 166.27 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylhexyl)pyrazole is sourced from PubChem (CID 57101165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).