3,5-dimethyl-7-(1-methylpyrazol-3-yl)octane-2,6-dione

C14H22N2O2 — CID 18710358

IUPAC3,5-dimethyl-7-(1-methylpyrazol-3-yl)octane-2,6-dione
SMILESCC(=O)C(C)CC(C)C(=O)C(C)c1ccn(C)n1
InChIInChI=1S/C14H22N2O2/c1-9(12(4)17)8-10(2)14(18)11(3)13-6-7-16(5)15-13/h6-7,9-11H,8H2,1-5H3
InChIKeyZCRRIDPBSXXPCY-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.34
Rot. Bonds6

About 3,5-dimethyl-7-(1-methylpyrazol-3-yl)octane-2,6-dione

3,5-dimethyl-7-(1-methylpyrazol-3-yl)octane-2,6-dione (PubChem CID 18710358) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3,5-dimethyl-7-(1-methylpyrazol-3-yl)octane-2,6-dione.

Molecular Properties

Compound Name3,5-dimethyl-7-(1-methylpyrazol-3-yl)octane-2,6-dione
PubChem CID18710358
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name3,5-dimethyl-7-(1-methylpyrazol-3-yl)octane-2,6-dione
SMILESCC(=O)C(C)CC(C)C(=O)C(C)c1ccn(C)n1
InChIInChI=1S/C14H22N2O2/c1-9(12(4)17)8-10(2)14(18)11(3)13-6-7-16(5)15-13/h6-7,9-11H,8H2,1-5H3
InChIKeyZCRRIDPBSXXPCY-UHFFFAOYSA-N
XLogP2.34
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-(1-methylpyrazol-3-yl)butanoic acid
CID 103132397
benzyl 2-(1-methylpyrazol-3-yl)propanoate
CID 173104596
2-methyl-1-(1-methylpyrazol-3-yl)propan-1-ol
CID 59693997
methyl 2-methyl-4-[(1-methylpyrazol-3-yl)amino]pentanoate
CID 104646481
1-(1-methylpyrazol-3-yl)ethanamine;hydrochloride
CID 130453998
2-amino-1-(1-methylpyrazol-3-yl)propan-1-ol
CID 82595674
ethyl 3-(4-hydroxyphenyl)-3-(1-methylpyrazol-3-yl)propanoate
CID 59132644
1-methyl-3-(1-methylsulfanylethyl)pyrazole
CID 138460770
(2R)-2-amino-2-(1-methylpyrazol-3-yl)ethanol;dihydrochloride
CID 155905387
tert-butyl N-[1-(1-methylpyrazol-3-yl)ethyl]carbamate
CID 130470626
methyl 2-[(1-methylpyrazol-3-yl)amino]propanoate
CID 66174339
3-but-3-en-2-yl-1-methylpyrazole
CID 138553537

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-7-(1-methylpyrazol-3-yl)octane-2,6-dione?
The IUPAC name of 3,5-dimethyl-7-(1-methylpyrazol-3-yl)octane-2,6-dione (CID 18710358) is 3,5-dimethyl-7-(1-methylpyrazol-3-yl)octane-2,6-dione.
What is the SMILES notation for 3,5-dimethyl-7-(1-methylpyrazol-3-yl)octane-2,6-dione?
The canonical SMILES for 3,5-dimethyl-7-(1-methylpyrazol-3-yl)octane-2,6-dione is CC(=O)C(C)CC(C)C(=O)C(C)c1ccn(C)n1.
What is the InChIKey of 3,5-dimethyl-7-(1-methylpyrazol-3-yl)octane-2,6-dione?
The InChIKey is ZCRRIDPBSXXPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-9(12(4)17)8-10(2)14(18)11(3)13-6-7-16(5)15-13/h6-7,9-11H,8H2,1-5H3.
What are the key properties of 3,5-dimethyl-7-(1-methylpyrazol-3-yl)octane-2,6-dione?
3,5-dimethyl-7-(1-methylpyrazol-3-yl)octane-2,6-dione has a molecular weight of 250.34 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-7-(1-methylpyrazol-3-yl)octane-2,6-dione is sourced from PubChem (CID 18710358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).