1-(5-iodothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-one

C11H11IN2OS — CID 103024317

IUPAC1-(5-iodothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
SMILESCn1nccc1CCC(=O)c1csc(I)c1
InChIInChI=1S/C11H11IN2OS/c1-14-9(4-5-13-14)2-3-10(15)8-6-11(12)16-7-8/h4-7H,2-3H2,1H3
InChIKeyXRGMWPRAOCXUMQ-UHFFFAOYSA-N
MW346.19 g/mol
LogP2.90
Rot. Bonds4

About 1-(5-iodothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-one

1-(5-iodothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-one (PubChem CID 103024317) has the molecular formula C11H11IN2OS and a molecular weight of 346.19 g/mol. Its IUPAC name is 1-(5-iodothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(5-iodothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
PubChem CID103024317
Molecular FormulaC11H11IN2OS
Molecular Weight346.19 g/mol
Exact Mass345.96
IUPAC Name1-(5-iodothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
SMILESCn1nccc1CCC(=O)c1csc(I)c1
InChIInChI=1S/C11H11IN2OS/c1-14-9(4-5-13-14)2-3-10(15)8-6-11(12)16-7-8/h4-7H,2-3H2,1H3
InChIKeyXRGMWPRAOCXUMQ-UHFFFAOYSA-N
XLogP2.90
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-iodophenyl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 103024292
1-(3-bromothiophen-2-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 103024409
3-(2-methylpyrazol-3-yl)-1-pyridin-3-ylpropan-1-one
CID 103007247
1-(3-amino-5-bromophenyl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 103023983
1-(1,3-dihydro-2-benzofuran-5-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 103024345
1-(2,5-dichlorothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 107967875
1-(5-bromothiophen-2-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 103007478
1-(1-methylpyrazol-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 103007529
1-(furan-2-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 103007384
5-amino-4,4,5-trimethyl-1-(2-methylpyrazol-3-yl)hexan-3-one
CID 103023752
5-[2-(2-methylpyrazol-3-yl)ethylsulfamoyl]thiophene-3-carboxylic acid
CID 103004685
3-(2-methylpyrazol-3-yl)-1-(1,2,3,4-tetrahydroquinolin-6-yl)propan-1-one
CID 103023537

Frequently Asked Questions

What is the IUPAC name of 1-(5-iodothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-one?
The IUPAC name of 1-(5-iodothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-one (CID 103024317) is 1-(5-iodothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-one.
What is the SMILES notation for 1-(5-iodothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-one?
The canonical SMILES for 1-(5-iodothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-one is Cn1nccc1CCC(=O)c1csc(I)c1.
What is the InChIKey of 1-(5-iodothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-one?
The InChIKey is XRGMWPRAOCXUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN2OS/c1-14-9(4-5-13-14)2-3-10(15)8-6-11(12)16-7-8/h4-7H,2-3H2,1H3.
What are the key properties of 1-(5-iodothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-one?
1-(5-iodothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-one has a molecular weight of 346.19 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-one is sourced from PubChem (CID 103024317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).