2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-4-iodophenyl)ethanone

C15H16ClIN2O — CID 103214153

IUPAC2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-4-iodophenyl)ethanone
SMILESCCC(C)n1ccc(CC(=O)c2ccc(I)c(Cl)c2)n1
InChIInChI=1S/C15H16ClIN2O/c1-3-10(2)19-7-6-12(18-19)9-15(20)11-4-5-14(17)13(16)8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyIGGAFPAKKIXOER-UHFFFAOYSA-N
MW402.66 g/mol
LogP4.54
Rot. Bonds5

About 2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-4-iodophenyl)ethanone

2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-4-iodophenyl)ethanone (PubChem CID 103214153) has the molecular formula C15H16ClIN2O and a molecular weight of 402.66 g/mol. Its IUPAC name is 2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-4-iodophenyl)ethanone.

Molecular Properties

Compound Name2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-4-iodophenyl)ethanone
PubChem CID103214153
Molecular FormulaC15H16ClIN2O
Molecular Weight402.66 g/mol
Exact Mass402.00
IUPAC Name2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-4-iodophenyl)ethanone
SMILESCCC(C)n1ccc(CC(=O)c2ccc(I)c(Cl)c2)n1
InChIInChI=1S/C15H16ClIN2O/c1-3-10(2)19-7-6-12(18-19)9-15(20)11-4-5-14(17)13(16)8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyIGGAFPAKKIXOER-UHFFFAOYSA-N
XLogP4.54
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.66
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-4-methylphenyl)ethanone
CID 114975624
2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-5-methylphenyl)ethanone
CID 114975578
1-(3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 64783155
2-(1-butan-2-ylpyrazol-3-yl)-1-(4-ethoxyphenyl)ethanone
CID 114975551
1-(4-amino-3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 116581979
1-(4-bromo-3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 114976208
1-(4-amino-3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 116581933
1-[4-(2-aminoethyl)phenyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 116577602
2-(1-butan-2-ylpyrazol-3-yl)-1-(2-chloro-6-fluorophenyl)ethanone
CID 114975584
2-(1-butan-2-ylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)ethanone
CID 65195239
1-(3-chloro-4-iodophenyl)-3-ethylpentan-1-one
CID 103214336
2-(1-butan-2-ylpyrazol-3-yl)-1-(3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 105105447

Frequently Asked Questions

What is the IUPAC name of 2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-4-iodophenyl)ethanone?
The IUPAC name of 2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-4-iodophenyl)ethanone (CID 103214153) is 2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-4-iodophenyl)ethanone.
What is the SMILES notation for 2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-4-iodophenyl)ethanone?
The canonical SMILES for 2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-4-iodophenyl)ethanone is CCC(C)n1ccc(CC(=O)c2ccc(I)c(Cl)c2)n1.
What is the InChIKey of 2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-4-iodophenyl)ethanone?
The InChIKey is IGGAFPAKKIXOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClIN2O/c1-3-10(2)19-7-6-12(18-19)9-15(20)11-4-5-14(17)13(16)8-11/h4-8,10H,3,9H2,1-2H3.
What are the key properties of 2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-4-iodophenyl)ethanone?
2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-4-iodophenyl)ethanone has a molecular weight of 402.66 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-4-iodophenyl)ethanone is sourced from PubChem (CID 103214153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).