3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloropentan-2-one

C13H21ClN2O — CID 103344221

IUPAC3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloropentan-2-one
SMILESCCC(C)n1ccc(CC(CCCl)C(C)=O)n1
InChIInChI=1S/C13H21ClN2O/c1-4-10(2)16-8-6-13(15-16)9-12(5-7-14)11(3)17/h6,8,10,12H,4-5,7,9H2,1-3H3
InChIKeyBOJFIYOJMSNBKS-UHFFFAOYSA-N
MW256.78 g/mol
LogP3.23
Rot. Bonds7

About 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloropentan-2-one

3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloropentan-2-one (PubChem CID 103344221) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloropentan-2-one.

Molecular Properties

Compound Name3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloropentan-2-one
PubChem CID103344221
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloropentan-2-one
SMILESCCC(C)n1ccc(CC(CCCl)C(C)=O)n1
InChIInChI=1S/C13H21ClN2O/c1-4-10(2)16-8-6-13(15-16)9-12(5-7-14)11(3)17/h6,8,10,12H,4-5,7,9H2,1-3H3
InChIKeyBOJFIYOJMSNBKS-UHFFFAOYSA-N
XLogP3.23
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(1-butan-2-ylpyrazol-3-yl)-2-methylpentan-3-one
CID 64784588
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
1-(1-butan-2-ylpyrazol-3-yl)-3-methylhexan-2-one
CID 114975559
1-(1-butan-2-ylpyrazol-3-yl)-3-methylsulfanylpropan-2-ol
CID 64785469
2-[(1-propan-2-ylpyrazol-3-yl)methyl]pentanoic acid
CID 64772577
1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one
CID 103453597
3-(3-bromo-2-methylpentyl)-1-butan-2-ylpyrazole
CID 64778850
1-(1-butan-2-ylpyrazol-3-yl)pent-4-en-2-ol
CID 116659983
2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3,3-dimethylbutan-1-ol
CID 83139654
1-[2-(1-butan-2-ylpyrazol-3-yl)-1-hydroxyethyl]cyclopentan-1-ol
CID 103448497
1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-2-yl]ethanone
CID 79107545

Frequently Asked Questions

What is the IUPAC name of 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloropentan-2-one?
The IUPAC name of 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloropentan-2-one (CID 103344221) is 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloropentan-2-one.
What is the SMILES notation for 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloropentan-2-one?
The canonical SMILES for 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloropentan-2-one is CCC(C)n1ccc(CC(CCCl)C(C)=O)n1.
What is the InChIKey of 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloropentan-2-one?
The InChIKey is BOJFIYOJMSNBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-4-10(2)16-8-6-13(15-16)9-12(5-7-14)11(3)17/h6,8,10,12H,4-5,7,9H2,1-3H3.
What are the key properties of 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloropentan-2-one?
3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloropentan-2-one has a molecular weight of 256.78 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloropentan-2-one is sourced from PubChem (CID 103344221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).