4-heptyl-5-methyl-1,2-dihydropyrazol-3-one

C11H20N2O — CID 2730790

IUPAC4-heptyl-5-methyl-1,2-dihydropyrazol-3-one
SMILESCCCCCCCc1c(C)[nH][nH]c1=O
InChIInChI=1S/C11H20N2O/c1-3-4-5-6-7-8-10-9(2)12-13-11(10)14/h3-8H2,1-2H3,(H2,12,13,14)
InChIKeyQQDFYUMPZQQGTL-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.52
Rot. Bonds6

About 4-heptyl-5-methyl-1,2-dihydropyrazol-3-one

4-heptyl-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 2730790) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 4-heptyl-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-heptyl-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID2730790
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name4-heptyl-5-methyl-1,2-dihydropyrazol-3-one
SMILESCCCCCCCc1c(C)[nH][nH]c1=O
InChIInChI=1S/C11H20N2O/c1-3-4-5-6-7-8-10-9(2)12-13-11(10)14/h3-8H2,1-2H3,(H2,12,13,14)
InChIKeyQQDFYUMPZQQGTL-UHFFFAOYSA-N
XLogP2.52
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4,5,6,7-Tetrahydro-1h-indazol-3-ol
CID 815678
4-(Cyclopropylmethyl)-5-propyl-1,2-dihydropyrazol-3-one
CID 172434637
4-Heptyl-5-(methoxymethyl)-1,2-dihydropyrazol-3-one
CID 2730789
4,5,6,7,8,9-Hexahydro-2H-cycloocta[c]pyrazol-1-ium-3-olate
CID 12034716
4-Butyl-5-methylpyrazalone
CID 574166
1,4,5,6,7,8,9,10,11,12,13-Undecahydrocyclododeca[c]pyrazol-3-ol
CID 14295138
4-Fluoro-5-octyl-1,2-dihydropyrazol-3-one
CID 15446609
2,4,5,6,7,8-Hexahydrocyclohepta[c]pyrazol-3-ol
CID 12034715
4-(3,3-Dimethylbutyl)-5-methyl-1,2-dihydropyrazol-3-one
CID 20792988
5-Heptyl-4-methyl-1,2-dihydropyrazol-3-one
CID 21714735
5-Methyl-4-(2-methylpropyl)-1,2-dihydropyrazol-3-one
CID 50888926
5-Dodecanoyl-1,2-dihydropyrazol-3-one
CID 53862658

Frequently Asked Questions

What is the IUPAC name of 4-heptyl-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-heptyl-5-methyl-1,2-dihydropyrazol-3-one (CID 2730790) is 4-heptyl-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-heptyl-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-heptyl-5-methyl-1,2-dihydropyrazol-3-one is CCCCCCCc1c(C)[nH][nH]c1=O.
What is the InChIKey of 4-heptyl-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is QQDFYUMPZQQGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-3-4-5-6-7-8-10-9(2)12-13-11(10)14/h3-8H2,1-2H3,(H2,12,13,14).
What are the key properties of 4-heptyl-5-methyl-1,2-dihydropyrazol-3-one?
4-heptyl-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 196.29 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 2730790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).