1-(1-butan-2-ylpyrazol-3-yl)-4,4-dimethylpentan-3-one

C14H24N2O — CID 64783810

IUPAC1-(1-butan-2-ylpyrazol-3-yl)-4,4-dimethylpentan-3-one
SMILESCCC(C)n1ccc(CCC(=O)C(C)(C)C)n1
InChIInChI=1S/C14H24N2O/c1-6-11(2)16-10-9-12(15-16)7-8-13(17)14(3,4)5/h9-11H,6-8H2,1-5H3
InChIKeyDNTKAIVLQYNHLS-UHFFFAOYSA-N
MW236.36 g/mol
LogP3.40
Rot. Bonds5

About 1-(1-butan-2-ylpyrazol-3-yl)-4,4-dimethylpentan-3-one

1-(1-butan-2-ylpyrazol-3-yl)-4,4-dimethylpentan-3-one (PubChem CID 64783810) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is 1-(1-butan-2-ylpyrazol-3-yl)-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-(1-butan-2-ylpyrazol-3-yl)-4,4-dimethylpentan-3-one
PubChem CID64783810
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name1-(1-butan-2-ylpyrazol-3-yl)-4,4-dimethylpentan-3-one
SMILESCCC(C)n1ccc(CCC(=O)C(C)(C)C)n1
InChIInChI=1S/C14H24N2O/c1-6-11(2)16-10-9-12(15-16)7-8-13(17)14(3,4)5/h9-11H,6-8H2,1-5H3
InChIKeyDNTKAIVLQYNHLS-UHFFFAOYSA-N
XLogP3.40
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromo-3-methylbutyl)-1-butan-2-ylpyrazole
CID 64778961
3-(3-bromobutyl)-1-butan-2-ylpyrazole
CID 64779633
1-(1-butan-2-ylpyrazol-3-yl)-2-methylpentan-3-one
CID 64784588
5-(1-butan-2-ylpyrazol-3-yl)-4,4-dimethylpentan-2-amine
CID 64778198
1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one
CID 103453597
1-(1-butan-2-ylpyrazol-3-yl)-2-methylpentan-2-amine
CID 65020467
1-butan-2-yl-3-[2-(chloromethyl)-2,3-dimethylbutyl]pyrazole
CID 83151402
2-amino-3-(1-butan-2-ylpyrazol-3-yl)propanamide
CID 64991110
1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one
CID 103446393
2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3,3-dimethylbutan-1-ol
CID 83139654
1-(1-butan-2-ylpyrazol-3-yl)-4-(methylamino)butan-2-one
CID 116561039
ethyl 2-(aminomethyl)-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-methylbutanoate
CID 106488707

Frequently Asked Questions

What is the IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-4,4-dimethylpentan-3-one?
The IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-4,4-dimethylpentan-3-one (CID 64783810) is 1-(1-butan-2-ylpyrazol-3-yl)-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-(1-butan-2-ylpyrazol-3-yl)-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-(1-butan-2-ylpyrazol-3-yl)-4,4-dimethylpentan-3-one is CCC(C)n1ccc(CCC(=O)C(C)(C)C)n1.
What is the InChIKey of 1-(1-butan-2-ylpyrazol-3-yl)-4,4-dimethylpentan-3-one?
The InChIKey is DNTKAIVLQYNHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O/c1-6-11(2)16-10-9-12(15-16)7-8-13(17)14(3,4)5/h9-11H,6-8H2,1-5H3.
What are the key properties of 1-(1-butan-2-ylpyrazol-3-yl)-4,4-dimethylpentan-3-one?
1-(1-butan-2-ylpyrazol-3-yl)-4,4-dimethylpentan-3-one has a molecular weight of 236.36 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butan-2-ylpyrazol-3-yl)-4,4-dimethylpentan-3-one is sourced from PubChem (CID 64783810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).