4-(1-methylpyrazole-3-carbonyl)heptane-3,5-dione

C12H16N2O3 — CID 107431184

IUPAC4-(1-methylpyrazole-3-carbonyl)heptane-3,5-dione
SMILESCCC(=O)C(C(=O)CC)C(=O)c1ccn(C)n1
InChIInChI=1S/C12H16N2O3/c1-4-9(15)11(10(16)5-2)12(17)8-6-7-14(3)13-8/h6-7,11H,4-5H2,1-3H3
InChIKeyQWSWSRNYKANZGV-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.18
Rot. Bonds6

About 4-(1-methylpyrazole-3-carbonyl)heptane-3,5-dione

4-(1-methylpyrazole-3-carbonyl)heptane-3,5-dione (PubChem CID 107431184) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-(1-methylpyrazole-3-carbonyl)heptane-3,5-dione.

Molecular Properties

Compound Name4-(1-methylpyrazole-3-carbonyl)heptane-3,5-dione
PubChem CID107431184
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-(1-methylpyrazole-3-carbonyl)heptane-3,5-dione
SMILESCCC(=O)C(C(=O)CC)C(=O)c1ccn(C)n1
InChIInChI=1S/C12H16N2O3/c1-4-9(15)11(10(16)5-2)12(17)8-6-7-14(3)13-8/h6-7,11H,4-5H2,1-3H3
InChIKeyQWSWSRNYKANZGV-UHFFFAOYSA-N
XLogP1.18
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-N-(3-oxopentan-2-yl)pyrazole-3-carboxamide
CID 103118084
2-ethoxy-1-(1-methylpyrazol-3-yl)propan-1-one
CID 103130398
1-(1-methylpyrazol-3-yl)-2-phenylbutan-1-one
CID 103133838
N-[(2R)-butan-2-yl]-1-methylpyrazole-3-carboxamide
CID 35763827
N-[(2S)-butan-2-yl]-1-methylpyrazole-3-carboxamide
CID 35763828
1-methylpyrazole-3-carboxamide
CID 13464586
2-amino-1-(1-methylpyrazol-3-yl)-3-phenylpropan-1-one
CID 103132973
2-ethoxy-1-(1-methylpyrazol-3-yl)ethanone
CID 79567430
3-amino-1-(1-methylpyrazol-3-yl)hexan-1-one
CID 103133558
N-(1,3-dihydroxypropan-2-yl)-1-methylpyrazole-3-carboxamide
CID 104580688
2-(4-ethoxyphenyl)-3-(1-methylpyrazol-3-yl)-3-oxopropanenitrile
CID 103118513
4-amino-1-(1-methylpyrazol-3-yl)pentan-1-one
CID 103133153

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazole-3-carbonyl)heptane-3,5-dione?
The IUPAC name of 4-(1-methylpyrazole-3-carbonyl)heptane-3,5-dione (CID 107431184) is 4-(1-methylpyrazole-3-carbonyl)heptane-3,5-dione.
What is the SMILES notation for 4-(1-methylpyrazole-3-carbonyl)heptane-3,5-dione?
The canonical SMILES for 4-(1-methylpyrazole-3-carbonyl)heptane-3,5-dione is CCC(=O)C(C(=O)CC)C(=O)c1ccn(C)n1.
What is the InChIKey of 4-(1-methylpyrazole-3-carbonyl)heptane-3,5-dione?
The InChIKey is QWSWSRNYKANZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-4-9(15)11(10(16)5-2)12(17)8-6-7-14(3)13-8/h6-7,11H,4-5H2,1-3H3.
What are the key properties of 4-(1-methylpyrazole-3-carbonyl)heptane-3,5-dione?
4-(1-methylpyrazole-3-carbonyl)heptane-3,5-dione has a molecular weight of 236.27 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazole-3-carbonyl)heptane-3,5-dione is sourced from PubChem (CID 107431184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).