4-(3,3-dimethylbutyl)-1,4-dihydropyrazol-5-one

C9H16N2O — CID 59380841

IUPAC4-(3,3-dimethylbutyl)-1,4-dihydropyrazol-5-one
SMILESCC(C)(C)CCC1C=NNC1=O
InChIInChI=1S/C9H16N2O/c1-9(2,3)5-4-7-6-10-11-8(7)12/h6-7H,4-5H2,1-3H3,(H,11,12)
InChIKeyHGPCHOFMTVPFBD-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.54
Rot. Bonds2

About 4-(3,3-dimethylbutyl)-1,4-dihydropyrazol-5-one

4-(3,3-dimethylbutyl)-1,4-dihydropyrazol-5-one (PubChem CID 59380841) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 4-(3,3-dimethylbutyl)-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name4-(3,3-dimethylbutyl)-1,4-dihydropyrazol-5-one
PubChem CID59380841
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name4-(3,3-dimethylbutyl)-1,4-dihydropyrazol-5-one
SMILESCC(C)(C)CCC1C=NNC1=O
InChIInChI=1S/C9H16N2O/c1-9(2,3)5-4-7-6-10-11-8(7)12/h6-7H,4-5H2,1-3H3,(H,11,12)
InChIKeyHGPCHOFMTVPFBD-UHFFFAOYSA-N
XLogP1.54
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(3,3-dimethylbutyl)-1,4-dihydropyrazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutyl)-1,4-dihydropyrazol-5-one?
The IUPAC name of 4-(3,3-dimethylbutyl)-1,4-dihydropyrazol-5-one (CID 59380841) is 4-(3,3-dimethylbutyl)-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 4-(3,3-dimethylbutyl)-1,4-dihydropyrazol-5-one?
The canonical SMILES for 4-(3,3-dimethylbutyl)-1,4-dihydropyrazol-5-one is CC(C)(C)CCC1C=NNC1=O.
What is the InChIKey of 4-(3,3-dimethylbutyl)-1,4-dihydropyrazol-5-one?
The InChIKey is HGPCHOFMTVPFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-9(2,3)5-4-7-6-10-11-8(7)12/h6-7H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 4-(3,3-dimethylbutyl)-1,4-dihydropyrazol-5-one?
4-(3,3-dimethylbutyl)-1,4-dihydropyrazol-5-one has a molecular weight of 168.24 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutyl)-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 59380841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).