4-(1-chloroethyl)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-dimethylpyrazole

C17H21ClN2O — CID 65444431

IUPAC4-(1-chloroethyl)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-dimethylpyrazole
SMILESCc1nn(CCc2ccc3c(c2)CCO3)c(C)c1C(C)Cl
InChIInChI=1S/C17H21ClN2O/c1-11(18)17-12(2)19-20(13(17)3)8-6-14-4-5-16-15(10-14)7-9-21-16/h4-5,10-11H,6-9H2,1-3H3
InChIKeyLKDTZCZKRFUIFG-UHFFFAOYSA-N
MW304.82 g/mol
LogP3.98
Rot. Bonds4

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

4-(1-chloroethyl)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-dimethylpyrazole (PubChem CID 65444431) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is 4-(1-chloroethyl)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-dimethylpyrazole
PubChem CID65444431
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC Name4-(1-chloroethyl)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-dimethylpyrazole
SMILESCc1nn(CCc2ccc3c(c2)CCO3)c(C)c1C(C)Cl
InChIInChI=1S/C17H21ClN2O/c1-11(18)17-12(2)19-20(13(17)3)8-6-14-4-5-16-15(10-14)7-9-21-16/h4-5,10-11H,6-9H2,1-3H3
InChIKeyLKDTZCZKRFUIFG-UHFFFAOYSA-N
XLogP3.98
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-iodo-4-methylpyrazole
CID 79787089
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-1,3,5-trimethylpyrazole
CID 86792227
5-bromo-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methylpyrimidin-4-one
CID 66311095
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-diethyl-4-iodopyrazole
CID 82692224
[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrazol-3-yl]methanamine
CID 65447276
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-dimethylpyrazol-4-yl)propan-1-amine
CID 102803817
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]imidazole
CID 65446900
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5-propyltriazol-4-amine
CID 79541889
1-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]triazol-4-yl]ethanamine
CID 114419969
ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]tetrazole-5-carboxylate
CID 79309313
3-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]butan-1-amine
CID 65446335

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethyl)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-dimethylpyrazole?
The IUPAC name of 4-(1-chloroethyl)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-dimethylpyrazole (CID 65444431) is 4-(1-chloroethyl)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 4-(1-chloroethyl)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-dimethylpyrazole?
The canonical SMILES for 4-(1-chloroethyl)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-dimethylpyrazole is Cc1nn(CCc2ccc3c(c2)CCO3)c(C)c1C(C)Cl.
What is the InChIKey of 4-(1-chloroethyl)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-dimethylpyrazole?
The InChIKey is LKDTZCZKRFUIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-11(18)17-12(2)19-20(13(17)3)8-6-14-4-5-16-15(10-14)7-9-21-16/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of 4-(1-chloroethyl)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-dimethylpyrazole?
4-(1-chloroethyl)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-dimethylpyrazole has a molecular weight of 304.82 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 65444431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).