1-[1-[(4-iodophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one

C15H17IN2O — CID 65491915

IUPAC1-[1-[(4-iodophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one
SMILESCCC(=O)c1c(C)nn(Cc2ccc(I)cc2)c1C
InChIInChI=1S/C15H17IN2O/c1-4-14(19)15-10(2)17-18(11(15)3)9-12-5-7-13(16)8-6-12/h5-8H,4,9H2,1-3H3
InChIKeyAQSHRGWZAZYNDF-UHFFFAOYSA-N
MW368.22 g/mol
LogP3.75
Rot. Bonds4

About 1-[1-[(4-iodophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one

1-[1-[(4-iodophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one (PubChem CID 65491915) has the molecular formula C15H17IN2O and a molecular weight of 368.22 g/mol. Its IUPAC name is 1-[1-[(4-iodophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[(4-iodophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one
PubChem CID65491915
Molecular FormulaC15H17IN2O
Molecular Weight368.22 g/mol
Exact Mass368.04
IUPAC Name1-[1-[(4-iodophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one
SMILESCCC(=O)c1c(C)nn(Cc2ccc(I)cc2)c1C
InChIInChI=1S/C15H17IN2O/c1-4-14(19)15-10(2)17-18(11(15)3)9-12-5-7-13(16)8-6-12/h5-8H,4,9H2,1-3H3
InChIKeyAQSHRGWZAZYNDF-UHFFFAOYSA-N
XLogP3.75
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 53.75
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

1-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one
CID 62728552
1-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]propan-1-one
CID 62728559
1-[1-[(2,5-dimethylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one
CID 62728566
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565465
3,5-dimethyl-1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid
CID 43565537
1-[3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]ethanone
CID 62727449
1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]propan-1-one
CID 62728732
[2-(4-ethylphenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 5152944
3,5-dimethyl-1-[(4-methylphenyl)methyl]-N-piperidin-1-ylpyrazole-4-carboxamide
CID 9271721
1-[1-[(3,5-dimethylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanone
CID 62726881
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-iodophenyl)ethanone
CID 62128836

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-iodophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one?
The IUPAC name of 1-[1-[(4-iodophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one (CID 65491915) is 1-[1-[(4-iodophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one.
What is the SMILES notation for 1-[1-[(4-iodophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one?
The canonical SMILES for 1-[1-[(4-iodophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one is CCC(=O)c1c(C)nn(Cc2ccc(I)cc2)c1C.
What is the InChIKey of 1-[1-[(4-iodophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one?
The InChIKey is AQSHRGWZAZYNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN2O/c1-4-14(19)15-10(2)17-18(11(15)3)9-12-5-7-13(16)8-6-12/h5-8H,4,9H2,1-3H3.
What are the key properties of 1-[1-[(4-iodophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one?
1-[1-[(4-iodophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one has a molecular weight of 368.22 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-iodophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one is sourced from PubChem (CID 65491915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).