1-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)-3,5-dimethylpyrazole

C15H15ClN2S — CID 63738820

IUPAC1-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)-3,5-dimethylpyrazole
SMILESCc1nn(Cc2csc3ccccc23)c(C)c1CCl
InChIInChI=1S/C15H15ClN2S/c1-10-14(7-16)11(2)18(17-10)8-12-9-19-15-6-4-3-5-13(12)15/h3-6,9H,7-8H2,1-2H3
InChIKeyXRTWNBYBLKJUPR-UHFFFAOYSA-N
MW290.82 g/mol
LogP4.50
Rot. Bonds3

About 1-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)-3,5-dimethylpyrazole

1-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)-3,5-dimethylpyrazole (PubChem CID 63738820) has the molecular formula C15H15ClN2S and a molecular weight of 290.82 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)-3,5-dimethylpyrazole
PubChem CID63738820
Molecular FormulaC15H15ClN2S
Molecular Weight290.82 g/mol
Exact Mass290.06
IUPAC Name1-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)-3,5-dimethylpyrazole
SMILESCc1nn(Cc2csc3ccccc23)c(C)c1CCl
InChIInChI=1S/C15H15ClN2S/c1-10-14(7-16)11(2)18(17-10)8-12-9-19-15-6-4-3-5-13(12)15/h3-6,9H,7-8H2,1-2H3
InChIKeyXRTWNBYBLKJUPR-UHFFFAOYSA-N
XLogP4.50
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.82
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)-3,5-dimethylpyrazole?
The IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)-3,5-dimethylpyrazole (CID 63738820) is 1-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)-3,5-dimethylpyrazole.
What is the SMILES notation for 1-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)-3,5-dimethylpyrazole?
The canonical SMILES for 1-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)-3,5-dimethylpyrazole is Cc1nn(Cc2csc3ccccc23)c(C)c1CCl.
What is the InChIKey of 1-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)-3,5-dimethylpyrazole?
The InChIKey is XRTWNBYBLKJUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2S/c1-10-14(7-16)11(2)18(17-10)8-12-9-19-15-6-4-3-5-13(12)15/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 1-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)-3,5-dimethylpyrazole?
1-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)-3,5-dimethylpyrazole has a molecular weight of 290.82 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)-3,5-dimethylpyrazole is sourced from PubChem (CID 63738820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).