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

C7H12N2O — CID 4307872

IUPAC5-tert-butyl-1,2-dihydropyrazol-3-one
SMILESCC(C)(C)c1cc(=O)[nH][nH]1
InChIInChI=1S/C7H12N2O/c1-7(2,3)5-4-6(10)9-8-5/h4H,1-3H3,(H2,8,9,10)
InChIKeyUAHDLZGBBMTCBN-UHFFFAOYSA-N
MW140.19 g/mol
LogP1.00
Rot. Bonds

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

5-tert-butyl-1,2-dihydropyrazol-3-one (PubChem CID 4307872) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is 5-tert-butyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-1,2-dihydropyrazol-3-one
PubChem CID4307872
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name5-tert-butyl-1,2-dihydropyrazol-3-one
SMILESCC(C)(C)c1cc(=O)[nH][nH]1
InChIInChI=1S/C7H12N2O/c1-7(2,3)5-4-6(10)9-8-5/h4H,1-3H3,(H2,8,9,10)
InChIKeyUAHDLZGBBMTCBN-UHFFFAOYSA-N
XLogP1.00
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-tert-butyl-1,2-dihydropyrazol-3-one (CID 4307872) is 5-tert-butyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-tert-butyl-1,2-dihydropyrazol-3-one is CC(C)(C)c1cc(=O)[nH][nH]1.
What is the InChIKey of 5-tert-butyl-1,2-dihydropyrazol-3-one?
The InChIKey is UAHDLZGBBMTCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O/c1-7(2,3)5-4-6(10)9-8-5/h4H,1-3H3,(H2,8,9,10).
What are the key properties of 5-tert-butyl-1,2-dihydropyrazol-3-one?
5-tert-butyl-1,2-dihydropyrazol-3-one has a molecular weight of 140.19 g/mol, XLogP of 1.00, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 4307872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).