1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-diethyl-4-iodopyrazole

C17H21IN2O — CID 82692224

IUPAC1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-diethyl-4-iodopyrazole
SMILESCCc1nn(CCc2ccc3c(c2)CCO3)c(CC)c1I
InChIInChI=1S/C17H21IN2O/c1-3-14-17(18)15(4-2)20(19-14)9-7-12-5-6-16-13(11-12)8-10-21-16/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyMDWZYMITYRVIOA-UHFFFAOYSA-N
MW396.27 g/mol
LogP3.79
Rot. Bonds5

About 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-diethyl-4-iodopyrazole

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-diethyl-4-iodopyrazole (PubChem CID 82692224) has the molecular formula C17H21IN2O and a molecular weight of 396.27 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-diethyl-4-iodopyrazole.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-diethyl-4-iodopyrazole
PubChem CID82692224
Molecular FormulaC17H21IN2O
Molecular Weight396.27 g/mol
Exact Mass396.07
IUPAC Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-diethyl-4-iodopyrazole
SMILESCCc1nn(CCc2ccc3c(c2)CCO3)c(CC)c1I
InChIInChI=1S/C17H21IN2O/c1-3-14-17(18)15(4-2)20(19-14)9-7-12-5-6-16-13(11-12)8-10-21-16/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyMDWZYMITYRVIOA-UHFFFAOYSA-N
XLogP3.79
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 53.79
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-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-iodo-4-methylpyrazole
CID 79787089
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5-propyltriazol-4-amine
CID 79541889
[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrazol-3-yl]methanamine
CID 65447276
4-(1-chloroethyl)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-dimethylpyrazole
CID 65444431
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]imidazole
CID 65446900
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5,6-dimethylpyrimidin-4-one
CID 146130232
ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]tetrazole-5-carboxylate
CID 79309313
N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-ethylethane-1,2-diamine
CID 65431778
1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperazin-1-yl]ethanone
CID 163350132
[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]triazol-4-yl]methanamine
CID 65446119
1-[(3,4-dichlorophenyl)methyl]-3,5-diethyl-4-iodopyrazole
CID 82702883
[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-methylpiperazin-2-yl]methanamine
CID 80506838

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-diethyl-4-iodopyrazole?
The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-diethyl-4-iodopyrazole (CID 82692224) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-diethyl-4-iodopyrazole.
What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-diethyl-4-iodopyrazole?
The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-diethyl-4-iodopyrazole is CCc1nn(CCc2ccc3c(c2)CCO3)c(CC)c1I.
What is the InChIKey of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-diethyl-4-iodopyrazole?
The InChIKey is MDWZYMITYRVIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21IN2O/c1-3-14-17(18)15(4-2)20(19-14)9-7-12-5-6-16-13(11-12)8-10-21-16/h5-6,11H,3-4,7-10H2,1-2H3.
What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-diethyl-4-iodopyrazole?
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-diethyl-4-iodopyrazole has a molecular weight of 396.27 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-diethyl-4-iodopyrazole is sourced from PubChem (CID 82692224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).