5-(2-methylpropyl)-1,2-dihydropyrazol-3-one

C7H12N2O — CID 54446737

IUPAC5-(2-methylpropyl)-1,2-dihydropyrazol-3-one
SMILESCC(C)Cc1cc(=O)[nH][nH]1
InChIInChI=1S/C7H12N2O/c1-5(2)3-6-4-7(10)9-8-6/h4-5H,3H2,1-2H3,(H2,8,9,10)
InChIKeyWSAUOTVMPMIWCC-UHFFFAOYSA-N
MW140.19 g/mol
LogP0.90
Rot. Bonds2

About 5-(2-methylpropyl)-1,2-dihydropyrazol-3-one

5-(2-methylpropyl)-1,2-dihydropyrazol-3-one (PubChem CID 54446737) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is 5-(2-methylpropyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-(2-methylpropyl)-1,2-dihydropyrazol-3-one
PubChem CID54446737
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name5-(2-methylpropyl)-1,2-dihydropyrazol-3-one
SMILESCC(C)Cc1cc(=O)[nH][nH]1
InChIInChI=1S/C7H12N2O/c1-5(2)3-6-4-7(10)9-8-6/h4-5H,3H2,1-2H3,(H2,8,9,10)
InChIKeyWSAUOTVMPMIWCC-UHFFFAOYSA-N
XLogP0.90
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-(2-methylpropyl)-1,2-dihydropyrazol-3-one (CID 54446737) is 5-(2-methylpropyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-(2-methylpropyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-(2-methylpropyl)-1,2-dihydropyrazol-3-one is CC(C)Cc1cc(=O)[nH][nH]1.
What is the InChIKey of 5-(2-methylpropyl)-1,2-dihydropyrazol-3-one?
The InChIKey is WSAUOTVMPMIWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O/c1-5(2)3-6-4-7(10)9-8-6/h4-5H,3H2,1-2H3,(H2,8,9,10).
What are the key properties of 5-(2-methylpropyl)-1,2-dihydropyrazol-3-one?
5-(2-methylpropyl)-1,2-dihydropyrazol-3-one has a molecular weight of 140.19 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 54446737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).