5-tert-butyl-1,2-dimethylpyrazol-3-one

C9H16N2O — CID 66797976

IUPAC5-tert-butyl-1,2-dimethylpyrazol-3-one
SMILESCn1c(C(C)(C)C)cc(=O)n1C
InChIInChI=1S/C9H16N2O/c1-9(2,3)7-6-8(12)11(5)10(7)4/h6H,1-5H3
InChIKeyQIWWPANSMSFZJR-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.02
Rot. Bonds

About 5-tert-butyl-1,2-dimethylpyrazol-3-one

5-tert-butyl-1,2-dimethylpyrazol-3-one (PubChem CID 66797976) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 5-tert-butyl-1,2-dimethylpyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-1,2-dimethylpyrazol-3-one
PubChem CID66797976
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name5-tert-butyl-1,2-dimethylpyrazol-3-one
SMILESCn1c(C(C)(C)C)cc(=O)n1C
InChIInChI=1S/C9H16N2O/c1-9(2,3)7-6-8(12)11(5)10(7)4/h6H,1-5H3
InChIKeyQIWWPANSMSFZJR-UHFFFAOYSA-N
XLogP1.02
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,2-dimethylpyrazol-3-one?
The IUPAC name of 5-tert-butyl-1,2-dimethylpyrazol-3-one (CID 66797976) is 5-tert-butyl-1,2-dimethylpyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-1,2-dimethylpyrazol-3-one?
The canonical SMILES for 5-tert-butyl-1,2-dimethylpyrazol-3-one is Cn1c(C(C)(C)C)cc(=O)n1C.
What is the InChIKey of 5-tert-butyl-1,2-dimethylpyrazol-3-one?
The InChIKey is QIWWPANSMSFZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-9(2,3)7-6-8(12)11(5)10(7)4/h6H,1-5H3.
What are the key properties of 5-tert-butyl-1,2-dimethylpyrazol-3-one?
5-tert-butyl-1,2-dimethylpyrazol-3-one has a molecular weight of 168.24 g/mol, XLogP of 1.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,2-dimethylpyrazol-3-one is sourced from PubChem (CID 66797976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).