4,4-dimethyl-1-(2-methylpyrazol-3-yl)pentane-1,3-dione

C11H16N2O2 — CID 106758284

IUPAC4,4-dimethyl-1-(2-methylpyrazol-3-yl)pentane-1,3-dione
SMILESCn1nccc1C(=O)CC(=O)C(C)(C)C
InChIInChI=1S/C11H16N2O2/c1-11(2,3)10(15)7-9(14)8-5-6-12-13(8)4/h5-6H,7H2,1-4H3
InChIKeyRZBKMNJMJXMSEW-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.61
Rot. Bonds3

About 4,4-dimethyl-1-(2-methylpyrazol-3-yl)pentane-1,3-dione

4,4-dimethyl-1-(2-methylpyrazol-3-yl)pentane-1,3-dione (PubChem CID 106758284) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 4,4-dimethyl-1-(2-methylpyrazol-3-yl)pentane-1,3-dione.

Molecular Properties

Compound Name4,4-dimethyl-1-(2-methylpyrazol-3-yl)pentane-1,3-dione
PubChem CID106758284
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name4,4-dimethyl-1-(2-methylpyrazol-3-yl)pentane-1,3-dione
SMILESCn1nccc1C(=O)CC(=O)C(C)(C)C
InChIInChI=1S/C11H16N2O2/c1-11(2,3)10(15)7-9(14)8-5-6-12-13(8)4/h5-6H,7H2,1-4H3
InChIKeyRZBKMNJMJXMSEW-UHFFFAOYSA-N
XLogP1.61
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4,4-dimethyl-1-(2-methylpyrazol-3-yl)pentan-1-one
CID 58394964
methyl 4-(2-methylpyrazol-3-yl)-2,4-dioxobutanoate
CID 25248220
6-amino-4,4-dimethyl-1-(2-methylpyrazol-3-yl)hexan-1-one
CID 116574723
3,4,4-trimethyl-1-(2-methylpyrazol-3-yl)pentan-1-one
CID 114972598
3-methoxy-3-methyl-1-(2-methylpyrazol-3-yl)butan-1-one
CID 103023243
4-(2-methylpyrazol-3-yl)-4-oxobutanoic acid
CID 82407999
1-(furan-2-yl)-3-(2-methylpyrazol-3-yl)propane-1,3-dione
CID 106758299
3-(2-methylpyrazol-3-yl)-3-oxopropanenitrile
CID 82417604
2-methyl-N'-(2-methylpyrazole-3-carbonyl)pyrazole-3-carbohydrazide
CID 899926
3-(dimethylamino)-1-(2-methylpyrazol-3-yl)propan-1-one
CID 115345752
tert-butyl 2-methylpyrazole-3-carboxylate
CID 63896646
1-(2-methylpyrazol-3-yl)dodecan-1-one
CID 114972635

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(2-methylpyrazol-3-yl)pentane-1,3-dione?
The IUPAC name of 4,4-dimethyl-1-(2-methylpyrazol-3-yl)pentane-1,3-dione (CID 106758284) is 4,4-dimethyl-1-(2-methylpyrazol-3-yl)pentane-1,3-dione.
What is the SMILES notation for 4,4-dimethyl-1-(2-methylpyrazol-3-yl)pentane-1,3-dione?
The canonical SMILES for 4,4-dimethyl-1-(2-methylpyrazol-3-yl)pentane-1,3-dione is Cn1nccc1C(=O)CC(=O)C(C)(C)C.
What is the InChIKey of 4,4-dimethyl-1-(2-methylpyrazol-3-yl)pentane-1,3-dione?
The InChIKey is RZBKMNJMJXMSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-11(2,3)10(15)7-9(14)8-5-6-12-13(8)4/h5-6H,7H2,1-4H3.
What are the key properties of 4,4-dimethyl-1-(2-methylpyrazol-3-yl)pentane-1,3-dione?
4,4-dimethyl-1-(2-methylpyrazol-3-yl)pentane-1,3-dione has a molecular weight of 208.26 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(2-methylpyrazol-3-yl)pentane-1,3-dione is sourced from PubChem (CID 106758284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).