1,2-dimethyl-5-propan-2-ylpyrazol-3-one

C8H14N2O — CID 54005126

IUPAC1,2-dimethyl-5-propan-2-ylpyrazol-3-one
SMILESCC(C)c1cc(=O)n(C)n1C
InChIInChI=1S/C8H14N2O/c1-6(2)7-5-8(11)10(4)9(7)3/h5-6H,1-4H3
InChIKeyKOHZOMTXXCOEJH-UHFFFAOYSA-N
MW154.21 g/mol
LogP0.85
Rot. Bonds1

About 1,2-dimethyl-5-propan-2-ylpyrazol-3-one

1,2-dimethyl-5-propan-2-ylpyrazol-3-one (PubChem CID 54005126) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 1,2-dimethyl-5-propan-2-ylpyrazol-3-one.

Molecular Properties

Compound Name1,2-dimethyl-5-propan-2-ylpyrazol-3-one
PubChem CID54005126
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name1,2-dimethyl-5-propan-2-ylpyrazol-3-one
SMILESCC(C)c1cc(=O)n(C)n1C
InChIInChI=1S/C8H14N2O/c1-6(2)7-5-8(11)10(4)9(7)3/h5-6H,1-4H3
InChIKeyKOHZOMTXXCOEJH-UHFFFAOYSA-N
XLogP0.85
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-5-propan-2-ylpyrazol-3-one?
The IUPAC name of 1,2-dimethyl-5-propan-2-ylpyrazol-3-one (CID 54005126) is 1,2-dimethyl-5-propan-2-ylpyrazol-3-one.
What is the SMILES notation for 1,2-dimethyl-5-propan-2-ylpyrazol-3-one?
The canonical SMILES for 1,2-dimethyl-5-propan-2-ylpyrazol-3-one is CC(C)c1cc(=O)n(C)n1C.
What is the InChIKey of 1,2-dimethyl-5-propan-2-ylpyrazol-3-one?
The InChIKey is KOHZOMTXXCOEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c1-6(2)7-5-8(11)10(4)9(7)3/h5-6H,1-4H3.
What are the key properties of 1,2-dimethyl-5-propan-2-ylpyrazol-3-one?
1,2-dimethyl-5-propan-2-ylpyrazol-3-one has a molecular weight of 154.21 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-5-propan-2-ylpyrazol-3-one is sourced from PubChem (CID 54005126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).