1-methyl-2,4-di(propan-2-yl)pyrazol-3-one

C10H18N2O — CID 58567593

IUPAC1-methyl-2,4-di(propan-2-yl)pyrazol-3-one
SMILESCC(C)c1cn(C)n(C(C)C)c1=O
InChIInChI=1S/C10H18N2O/c1-7(2)9-6-11(5)12(8(3)4)10(9)13/h6-8H,1-5H3
InChIKeyXMUPFYRXVSOFRZ-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.89
Rot. Bonds2

About 1-methyl-2,4-di(propan-2-yl)pyrazol-3-one

1-methyl-2,4-di(propan-2-yl)pyrazol-3-one (PubChem CID 58567593) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-methyl-2,4-di(propan-2-yl)pyrazol-3-one.

Molecular Properties

Compound Name1-methyl-2,4-di(propan-2-yl)pyrazol-3-one
PubChem CID58567593
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name1-methyl-2,4-di(propan-2-yl)pyrazol-3-one
SMILESCC(C)c1cn(C)n(C(C)C)c1=O
InChIInChI=1S/C10H18N2O/c1-7(2)9-6-11(5)12(8(3)4)10(9)13/h6-8H,1-5H3
InChIKeyXMUPFYRXVSOFRZ-UHFFFAOYSA-N
XLogP1.89
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,4-di(propan-2-yl)pyrazol-3-one?
The IUPAC name of 1-methyl-2,4-di(propan-2-yl)pyrazol-3-one (CID 58567593) is 1-methyl-2,4-di(propan-2-yl)pyrazol-3-one.
What is the SMILES notation for 1-methyl-2,4-di(propan-2-yl)pyrazol-3-one?
The canonical SMILES for 1-methyl-2,4-di(propan-2-yl)pyrazol-3-one is CC(C)c1cn(C)n(C(C)C)c1=O.
What is the InChIKey of 1-methyl-2,4-di(propan-2-yl)pyrazol-3-one?
The InChIKey is XMUPFYRXVSOFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-7(2)9-6-11(5)12(8(3)4)10(9)13/h6-8H,1-5H3.
What are the key properties of 1-methyl-2,4-di(propan-2-yl)pyrazol-3-one?
1-methyl-2,4-di(propan-2-yl)pyrazol-3-one has a molecular weight of 182.27 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,4-di(propan-2-yl)pyrazol-3-one is sourced from PubChem (CID 58567593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).