2,4,4-trimethyl-5-propan-2-ylpyrazol-3-one

C9H16N2O — CID 23388603

IUPAC2,4,4-trimethyl-5-propan-2-ylpyrazol-3-one
SMILESCC(C)C1=NN(C)C(=O)C1(C)C
InChIInChI=1S/C9H16N2O/c1-6(2)7-9(3,4)8(12)11(5)10-7/h6H,1-5H3
InChIKeyZNPJJNSRWSFTOK-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.50
Rot. Bonds1

About 2,4,4-trimethyl-5-propan-2-ylpyrazol-3-one

2,4,4-trimethyl-5-propan-2-ylpyrazol-3-one (PubChem CID 23388603) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 2,4,4-trimethyl-5-propan-2-ylpyrazol-3-one.

Molecular Properties

Compound Name2,4,4-trimethyl-5-propan-2-ylpyrazol-3-one
PubChem CID23388603
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name2,4,4-trimethyl-5-propan-2-ylpyrazol-3-one
SMILESCC(C)C1=NN(C)C(=O)C1(C)C
InChIInChI=1S/C9H16N2O/c1-6(2)7-9(3,4)8(12)11(5)10-7/h6H,1-5H3
InChIKeyZNPJJNSRWSFTOK-UHFFFAOYSA-N
XLogP1.50
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-5-propan-2-ylpyrazol-3-one?
The IUPAC name of 2,4,4-trimethyl-5-propan-2-ylpyrazol-3-one (CID 23388603) is 2,4,4-trimethyl-5-propan-2-ylpyrazol-3-one.
What is the SMILES notation for 2,4,4-trimethyl-5-propan-2-ylpyrazol-3-one?
The canonical SMILES for 2,4,4-trimethyl-5-propan-2-ylpyrazol-3-one is CC(C)C1=NN(C)C(=O)C1(C)C.
What is the InChIKey of 2,4,4-trimethyl-5-propan-2-ylpyrazol-3-one?
The InChIKey is ZNPJJNSRWSFTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-6(2)7-9(3,4)8(12)11(5)10-7/h6H,1-5H3.
What are the key properties of 2,4,4-trimethyl-5-propan-2-ylpyrazol-3-one?
2,4,4-trimethyl-5-propan-2-ylpyrazol-3-one has a molecular weight of 168.24 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-5-propan-2-ylpyrazol-3-one is sourced from PubChem (CID 23388603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).