5,5-dimethyl-1-(1-methylpyrazol-4-yl)hexan-3-one

C12H20N2O — CID 103007465

IUPAC5,5-dimethyl-1-(1-methylpyrazol-4-yl)hexan-3-one
SMILESCn1cc(CCC(=O)CC(C)(C)C)cn1
InChIInChI=1S/C12H20N2O/c1-12(2,3)7-11(15)6-5-10-8-13-14(4)9-10/h8-9H,5-7H2,1-4H3
InChIKeyOQNXUCQVNCQGPG-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.36
Rot. Bonds4

About 5,5-dimethyl-1-(1-methylpyrazol-4-yl)hexan-3-one

5,5-dimethyl-1-(1-methylpyrazol-4-yl)hexan-3-one (PubChem CID 103007465) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 5,5-dimethyl-1-(1-methylpyrazol-4-yl)hexan-3-one.

Molecular Properties

Compound Name5,5-dimethyl-1-(1-methylpyrazol-4-yl)hexan-3-one
PubChem CID103007465
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name5,5-dimethyl-1-(1-methylpyrazol-4-yl)hexan-3-one
SMILESCn1cc(CCC(=O)CC(C)(C)C)cn1
InChIInChI=1S/C12H20N2O/c1-12(2,3)7-11(15)6-5-10-8-13-14(4)9-10/h8-9H,5-7H2,1-4H3
InChIKeyOQNXUCQVNCQGPG-UHFFFAOYSA-N
XLogP2.36
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1-trifluoro-5-(1-methylpyrazol-4-yl)pentan-3-one
CID 103007322
5-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-3-one
CID 103024107
2,2-dimethyl-6-(1-methylpyrazol-4-yl)hexan-3-one
CID 64505015
4-(1-methylpyrazol-4-yl)-1-(propan-2-ylamino)butan-2-one
CID 103023542
8-amino-1-(1-methylpyrazol-4-yl)octan-3-one
CID 103023487
1-amino-1-cyclopropyl-5-(1-methylpyrazol-4-yl)pentan-3-one
CID 103024109
4-methyl-1-(1-methylpyrazol-4-yl)pentan-3-one
CID 62126204
1-(1-methylpyrazol-4-yl)-5-propoxypentan-3-one
CID 103024051
1-(1-methylpyrazol-4-yl)-5-(propan-2-ylamino)pentan-3-one
CID 103023561
1-(4-chlorophenyl)-4-(1-methylpyrazol-4-yl)butan-2-one
CID 103007258
4-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 103023880
7-amino-1-(1-methylpyrazol-4-yl)octan-3-one
CID 103024124

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-(1-methylpyrazol-4-yl)hexan-3-one?
The IUPAC name of 5,5-dimethyl-1-(1-methylpyrazol-4-yl)hexan-3-one (CID 103007465) is 5,5-dimethyl-1-(1-methylpyrazol-4-yl)hexan-3-one.
What is the SMILES notation for 5,5-dimethyl-1-(1-methylpyrazol-4-yl)hexan-3-one?
The canonical SMILES for 5,5-dimethyl-1-(1-methylpyrazol-4-yl)hexan-3-one is Cn1cc(CCC(=O)CC(C)(C)C)cn1.
What is the InChIKey of 5,5-dimethyl-1-(1-methylpyrazol-4-yl)hexan-3-one?
The InChIKey is OQNXUCQVNCQGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-12(2,3)7-11(15)6-5-10-8-13-14(4)9-10/h8-9H,5-7H2,1-4H3.
What are the key properties of 5,5-dimethyl-1-(1-methylpyrazol-4-yl)hexan-3-one?
5,5-dimethyl-1-(1-methylpyrazol-4-yl)hexan-3-one has a molecular weight of 208.30 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-(1-methylpyrazol-4-yl)hexan-3-one is sourced from PubChem (CID 103007465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).