ethane;5-methyl-4-propyl-1,2-dihydropyrazol-3-one

C9H18N2O — CID 142134631

IUPACethane;5-methyl-4-propyl-1,2-dihydropyrazol-3-one
SMILESCC.CCCc1c(C)[nH][nH]c1=O
InChIInChI=1S/C7H12N2O.C2H6/c1-3-4-6-5(2)8-9-7(6)10;1-2/h3-4H2,1-2H3,(H2,8,9,10);1-2H3
InChIKeyPYNAULLRMRUCLF-UHFFFAOYSA-N
MW170.26 g/mol
LogP1.99
Rot. Bonds2

About ethane;5-methyl-4-propyl-1,2-dihydropyrazol-3-one

ethane;5-methyl-4-propyl-1,2-dihydropyrazol-3-one (PubChem CID 142134631) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is ethane;5-methyl-4-propyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Nameethane;5-methyl-4-propyl-1,2-dihydropyrazol-3-one
PubChem CID142134631
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Nameethane;5-methyl-4-propyl-1,2-dihydropyrazol-3-one
SMILESCC.CCCc1c(C)[nH][nH]c1=O
InChIInChI=1S/C7H12N2O.C2H6/c1-3-4-6-5(2)8-9-7(6)10;1-2/h3-4H2,1-2H3,(H2,8,9,10);1-2H3
InChIKeyPYNAULLRMRUCLF-UHFFFAOYSA-N
XLogP1.99
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-4-propyl-1,2-dihydropyrazol-3-one?
The IUPAC name of ethane;5-methyl-4-propyl-1,2-dihydropyrazol-3-one (CID 142134631) is ethane;5-methyl-4-propyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for ethane;5-methyl-4-propyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for ethane;5-methyl-4-propyl-1,2-dihydropyrazol-3-one is CC.CCCc1c(C)[nH][nH]c1=O.
What is the InChIKey of ethane;5-methyl-4-propyl-1,2-dihydropyrazol-3-one?
The InChIKey is PYNAULLRMRUCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O.C2H6/c1-3-4-6-5(2)8-9-7(6)10;1-2/h3-4H2,1-2H3,(H2,8,9,10);1-2H3.
What are the key properties of ethane;5-methyl-4-propyl-1,2-dihydropyrazol-3-one?
ethane;5-methyl-4-propyl-1,2-dihydropyrazol-3-one has a molecular weight of 170.26 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 ethane;5-methyl-4-propyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 142134631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).