2-heptyl-5-methyl-1H-pyrazol-3-one

C11H20N2O — CID 86031224

IUPAC2-heptyl-5-methyl-1H-pyrazol-3-one
SMILESCCCCCCCn1[nH]c(C)cc1=O
InChIInChI=1S/C11H20N2O/c1-3-4-5-6-7-8-13-11(14)9-10(2)12-13/h9,12H,3-8H2,1-2H3
InChIKeyJMHBAXNFXWHJEY-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.46
Rot. Bonds6

About 2-heptyl-5-methyl-1H-pyrazol-3-one

2-heptyl-5-methyl-1H-pyrazol-3-one (PubChem CID 86031224) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-heptyl-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-heptyl-5-methyl-1H-pyrazol-3-one
PubChem CID86031224
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name2-heptyl-5-methyl-1H-pyrazol-3-one
SMILESCCCCCCCn1[nH]c(C)cc1=O
InChIInChI=1S/C11H20N2O/c1-3-4-5-6-7-8-13-11(14)9-10(2)12-13/h9,12H,3-8H2,1-2H3
InChIKeyJMHBAXNFXWHJEY-UHFFFAOYSA-N
XLogP2.46
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-heptyl-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-heptyl-5-methyl-1H-pyrazol-3-one (CID 86031224) is 2-heptyl-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-heptyl-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-heptyl-5-methyl-1H-pyrazol-3-one is CCCCCCCn1[nH]c(C)cc1=O.
What is the InChIKey of 2-heptyl-5-methyl-1H-pyrazol-3-one?
The InChIKey is JMHBAXNFXWHJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-3-4-5-6-7-8-13-11(14)9-10(2)12-13/h9,12H,3-8H2,1-2H3.
What are the key properties of 2-heptyl-5-methyl-1H-pyrazol-3-one?
2-heptyl-5-methyl-1H-pyrazol-3-one has a molecular weight of 196.29 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 86031224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).