2-methyl-4,5-di(propan-2-yl)-1H-pyrazol-3-one

C10H18N2O — CID 59517516

IUPAC2-methyl-4,5-di(propan-2-yl)-1H-pyrazol-3-one
SMILESCC(C)c1[nH]n(C)c(=O)c1C(C)C
InChIInChI=1S/C10H18N2O/c1-6(2)8-9(7(3)4)11-12(5)10(8)13/h6-7,11H,1-5H3
InChIKeyIVPFMJVSMLEPPT-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.96
Rot. Bonds2

About 2-methyl-4,5-di(propan-2-yl)-1H-pyrazol-3-one

2-methyl-4,5-di(propan-2-yl)-1H-pyrazol-3-one (PubChem CID 59517516) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 2-methyl-4,5-di(propan-2-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-4,5-di(propan-2-yl)-1H-pyrazol-3-one
PubChem CID59517516
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name2-methyl-4,5-di(propan-2-yl)-1H-pyrazol-3-one
SMILESCC(C)c1[nH]n(C)c(=O)c1C(C)C
InChIInChI=1S/C10H18N2O/c1-6(2)8-9(7(3)4)11-12(5)10(8)13/h6-7,11H,1-5H3
InChIKeyIVPFMJVSMLEPPT-UHFFFAOYSA-N
XLogP1.96
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,5-di(propan-2-yl)-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-4,5-di(propan-2-yl)-1H-pyrazol-3-one (CID 59517516) is 2-methyl-4,5-di(propan-2-yl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-4,5-di(propan-2-yl)-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-4,5-di(propan-2-yl)-1H-pyrazol-3-one is CC(C)c1[nH]n(C)c(=O)c1C(C)C.
What is the InChIKey of 2-methyl-4,5-di(propan-2-yl)-1H-pyrazol-3-one?
The InChIKey is IVPFMJVSMLEPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-6(2)8-9(7(3)4)11-12(5)10(8)13/h6-7,11H,1-5H3.
What are the key properties of 2-methyl-4,5-di(propan-2-yl)-1H-pyrazol-3-one?
2-methyl-4,5-di(propan-2-yl)-1H-pyrazol-3-one has a molecular weight of 182.27 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,5-di(propan-2-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 59517516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).