1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-iodo-4-methylpyrazole

C14H15IN2O — CID 79787089

IUPAC1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-iodo-4-methylpyrazole
SMILESCc1cn(CCc2ccc3c(c2)CCO3)nc1I
InChIInChI=1S/C14H15IN2O/c1-10-9-17(16-14(10)15)6-4-11-2-3-13-12(8-11)5-7-18-13/h2-3,8-9H,4-7H2,1H3
InChIKeyHNACORNPZLUTLW-UHFFFAOYSA-N
MW354.19 g/mol
LogP2.97
Rot. Bonds3

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

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-iodo-4-methylpyrazole (PubChem CID 79787089) has the molecular formula C14H15IN2O and a molecular weight of 354.19 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-iodo-4-methylpyrazole.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-iodo-4-methylpyrazole
PubChem CID79787089
Molecular FormulaC14H15IN2O
Molecular Weight354.19 g/mol
Exact Mass354.02
IUPAC Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-iodo-4-methylpyrazole
SMILESCc1cn(CCc2ccc3c(c2)CCO3)nc1I
InChIInChI=1S/C14H15IN2O/c1-10-9-17(16-14(10)15)6-4-11-2-3-13-12(8-11)5-7-18-13/h2-3,8-9H,4-7H2,1H3
InChIKeyHNACORNPZLUTLW-UHFFFAOYSA-N
XLogP2.97
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-iodo-4-methylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]triazol-4-yl]methanamine
CID 65446119
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5,6-dimethylpyrimidin-4-one
CID 146130232
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-diethyl-4-iodopyrazole
CID 82692224
1-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]triazol-4-yl]ethanamine
CID 114419969
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]triazole-4-carboxamide
CID 146136216
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]imidazole
CID 65446900
5-bromo-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methylpyrimidin-4-one
CID 66311095
4-(1-chloroethyl)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-dimethylpyrazole
CID 65444431
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-dimethylpyrazol-4-yl)propan-1-amine
CID 102803817
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-1,3,5-trimethylpyrazole
CID 86792227
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-methylindole
CID 116620301
6-chloro-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylpyrimidin-4-one
CID 114581740

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-iodo-4-methylpyrazole?
The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-iodo-4-methylpyrazole (CID 79787089) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-iodo-4-methylpyrazole.
What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-iodo-4-methylpyrazole?
The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-iodo-4-methylpyrazole is Cc1cn(CCc2ccc3c(c2)CCO3)nc1I.
What is the InChIKey of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-iodo-4-methylpyrazole?
The InChIKey is HNACORNPZLUTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN2O/c1-10-9-17(16-14(10)15)6-4-11-2-3-13-12(8-11)5-7-18-13/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-iodo-4-methylpyrazole?
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-iodo-4-methylpyrazole has a molecular weight of 354.19 g/mol, XLogP of 2.97, 3 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-iodo-4-methylpyrazole is sourced from PubChem (CID 79787089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).