4-tert-butyl-2,3-dimethyl-1H-pyrazol-5-one

C9H16N2O — CID 59864473

IUPAC4-tert-butyl-2,3-dimethyl-1H-pyrazol-5-one
SMILESCc1c(C(C)(C)C)c(=O)[nH]n1C
InChIInChI=1S/C9H16N2O/c1-6-7(9(2,3)4)8(12)10-11(6)5/h1-5H3,(H,10,12)
InChIKeyCJDLDUNYMMLEIO-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.32
Rot. Bonds

About 4-tert-butyl-2,3-dimethyl-1H-pyrazol-5-one

4-tert-butyl-2,3-dimethyl-1H-pyrazol-5-one (PubChem CID 59864473) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 4-tert-butyl-2,3-dimethyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-tert-butyl-2,3-dimethyl-1H-pyrazol-5-one
PubChem CID59864473
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name4-tert-butyl-2,3-dimethyl-1H-pyrazol-5-one
SMILESCc1c(C(C)(C)C)c(=O)[nH]n1C
InChIInChI=1S/C9H16N2O/c1-6-7(9(2,3)4)8(12)10-11(6)5/h1-5H3,(H,10,12)
InChIKeyCJDLDUNYMMLEIO-UHFFFAOYSA-N
XLogP1.32
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,3-dimethyl-1H-pyrazol-5-one?
The IUPAC name of 4-tert-butyl-2,3-dimethyl-1H-pyrazol-5-one (CID 59864473) is 4-tert-butyl-2,3-dimethyl-1H-pyrazol-5-one.
What is the SMILES notation for 4-tert-butyl-2,3-dimethyl-1H-pyrazol-5-one?
The canonical SMILES for 4-tert-butyl-2,3-dimethyl-1H-pyrazol-5-one is Cc1c(C(C)(C)C)c(=O)[nH]n1C.
What is the InChIKey of 4-tert-butyl-2,3-dimethyl-1H-pyrazol-5-one?
The InChIKey is CJDLDUNYMMLEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-6-7(9(2,3)4)8(12)10-11(6)5/h1-5H3,(H,10,12).
What are the key properties of 4-tert-butyl-2,3-dimethyl-1H-pyrazol-5-one?
4-tert-butyl-2,3-dimethyl-1H-pyrazol-5-one has a molecular weight of 168.24 g/mol, XLogP of 1.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,3-dimethyl-1H-pyrazol-5-one is sourced from PubChem (CID 59864473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).