4-(3,3-dimethylbutyl)-5-methyl-1,2-dihydropyrazol-3-one

C10H18N2O — CID 20792988

IUPAC4-(3,3-dimethylbutyl)-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1CCC(C)(C)C
InChIInChI=1S/C10H18N2O/c1-7-8(9(13)12-11-7)5-6-10(2,3)4/h5-6H2,1-4H3,(H2,11,12,13)
InChIKeyCTXFHPPGWABJRB-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.99
Rot. Bonds2

About 4-(3,3-dimethylbutyl)-5-methyl-1,2-dihydropyrazol-3-one

4-(3,3-dimethylbutyl)-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 20792988) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 4-(3,3-dimethylbutyl)-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-(3,3-dimethylbutyl)-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID20792988
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name4-(3,3-dimethylbutyl)-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1CCC(C)(C)C
InChIInChI=1S/C10H18N2O/c1-7-8(9(13)12-11-7)5-6-10(2,3)4/h5-6H2,1-4H3,(H2,11,12,13)
InChIKeyCTXFHPPGWABJRB-UHFFFAOYSA-N
XLogP1.99
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutyl)-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-(3,3-dimethylbutyl)-5-methyl-1,2-dihydropyrazol-3-one (CID 20792988) is 4-(3,3-dimethylbutyl)-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-(3,3-dimethylbutyl)-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-(3,3-dimethylbutyl)-5-methyl-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1CCC(C)(C)C.
What is the InChIKey of 4-(3,3-dimethylbutyl)-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is CTXFHPPGWABJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-7-8(9(13)12-11-7)5-6-10(2,3)4/h5-6H2,1-4H3,(H2,11,12,13).
What are the key properties of 4-(3,3-dimethylbutyl)-5-methyl-1,2-dihydropyrazol-3-one?
4-(3,3-dimethylbutyl)-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 182.27 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutyl)-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 20792988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).