1-[2-(3-methoxypropyl)pyrazol-3-yl]-2-methylhexan-1-one

C14H24N2O2 — CID 114278096

IUPAC1-[2-(3-methoxypropyl)pyrazol-3-yl]-2-methylhexan-1-one
SMILESCCCCC(C)C(=O)c1ccnn1CCCOC
InChIInChI=1S/C14H24N2O2/c1-4-5-7-12(2)14(17)13-8-9-15-16(13)10-6-11-18-3/h8-9,12H,4-7,10-11H2,1-3H3
InChIKeyIHNMNVOWWNXDLY-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.93
Rot. Bonds9

About 1-[2-(3-methoxypropyl)pyrazol-3-yl]-2-methylhexan-1-one

1-[2-(3-methoxypropyl)pyrazol-3-yl]-2-methylhexan-1-one (PubChem CID 114278096) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-[2-(3-methoxypropyl)pyrazol-3-yl]-2-methylhexan-1-one.

Molecular Properties

Compound Name1-[2-(3-methoxypropyl)pyrazol-3-yl]-2-methylhexan-1-one
PubChem CID114278096
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name1-[2-(3-methoxypropyl)pyrazol-3-yl]-2-methylhexan-1-one
SMILESCCCCC(C)C(=O)c1ccnn1CCCOC
InChIInChI=1S/C14H24N2O2/c1-4-5-7-12(2)14(17)13-8-9-15-16(13)10-6-11-18-3/h8-9,12H,4-7,10-11H2,1-3H3
InChIKeyIHNMNVOWWNXDLY-UHFFFAOYSA-N
XLogP2.93
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxypropyl)pyrazol-3-yl]-2-methylhexan-1-one?
The IUPAC name of 1-[2-(3-methoxypropyl)pyrazol-3-yl]-2-methylhexan-1-one (CID 114278096) is 1-[2-(3-methoxypropyl)pyrazol-3-yl]-2-methylhexan-1-one.
What is the SMILES notation for 1-[2-(3-methoxypropyl)pyrazol-3-yl]-2-methylhexan-1-one?
The canonical SMILES for 1-[2-(3-methoxypropyl)pyrazol-3-yl]-2-methylhexan-1-one is CCCCC(C)C(=O)c1ccnn1CCCOC.
What is the InChIKey of 1-[2-(3-methoxypropyl)pyrazol-3-yl]-2-methylhexan-1-one?
The InChIKey is IHNMNVOWWNXDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-4-5-7-12(2)14(17)13-8-9-15-16(13)10-6-11-18-3/h8-9,12H,4-7,10-11H2,1-3H3.
What are the key properties of 1-[2-(3-methoxypropyl)pyrazol-3-yl]-2-methylhexan-1-one?
1-[2-(3-methoxypropyl)pyrazol-3-yl]-2-methylhexan-1-one has a molecular weight of 252.36 g/mol, XLogP of 2.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxypropyl)pyrazol-3-yl]-2-methylhexan-1-one is sourced from PubChem (CID 114278096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).