3-tert-butyl-1,4-dihydropyrazol-5-one

C7H12N2O — CID 520421

IUPAC3-tert-butyl-1,4-dihydropyrazol-5-one
SMILESCC(C)(C)C1=NNC(=O)C1
InChIInChI=1S/C7H12N2O/c1-7(2,3)5-4-6(10)9-8-5/h4H2,1-3H3,(H,9,10)
InChIKeyVDNOHRWEOSDGQX-UHFFFAOYSA-N
MW140.19 g/mol
LogP0.91
Rot. Bonds

About 3-tert-butyl-1,4-dihydropyrazol-5-one

3-tert-butyl-1,4-dihydropyrazol-5-one (PubChem CID 520421) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is 3-tert-butyl-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name3-tert-butyl-1,4-dihydropyrazol-5-one
PubChem CID520421
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name3-tert-butyl-1,4-dihydropyrazol-5-one
SMILESCC(C)(C)C1=NNC(=O)C1
InChIInChI=1S/C7H12N2O/c1-7(2,3)5-4-6(10)9-8-5/h4H2,1-3H3,(H,9,10)
InChIKeyVDNOHRWEOSDGQX-UHFFFAOYSA-N
XLogP0.91
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,4-dihydropyrazol-5-one?
The IUPAC name of 3-tert-butyl-1,4-dihydropyrazol-5-one (CID 520421) is 3-tert-butyl-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 3-tert-butyl-1,4-dihydropyrazol-5-one?
The canonical SMILES for 3-tert-butyl-1,4-dihydropyrazol-5-one is CC(C)(C)C1=NNC(=O)C1.
What is the InChIKey of 3-tert-butyl-1,4-dihydropyrazol-5-one?
The InChIKey is VDNOHRWEOSDGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O/c1-7(2,3)5-4-6(10)9-8-5/h4H2,1-3H3,(H,9,10).
What are the key properties of 3-tert-butyl-1,4-dihydropyrazol-5-one?
3-tert-butyl-1,4-dihydropyrazol-5-one has a molecular weight of 140.19 g/mol, XLogP of 0.91, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 520421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).