(3-chloro-1-benzothiophen-2-yl)-pyrazol-1-ylmethanone

C12H7ClN2OS — CID 614876

IUPAC(3-chloro-1-benzothiophen-2-yl)-pyrazol-1-ylmethanone
SMILESO=C(c1sc2ccccc2c1Cl)n1cccn1
InChIInChI=1S/C12H7ClN2OS/c13-10-8-4-1-2-5-9(8)17-11(10)12(16)15-7-3-6-14-15/h1-7H
InChIKeyIHJULKXSFLGMPB-UHFFFAOYSA-N
MW262.72 g/mol
LogP3.44
Rot. Bonds1

About (3-chloro-1-benzothiophen-2-yl)-pyrazol-1-ylmethanone

(3-chloro-1-benzothiophen-2-yl)-pyrazol-1-ylmethanone (PubChem CID 614876) has the molecular formula C12H7ClN2OS and a molecular weight of 262.72 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)-pyrazol-1-ylmethanone.

Molecular Properties

Compound Name(3-chloro-1-benzothiophen-2-yl)-pyrazol-1-ylmethanone
PubChem CID614876
Molecular FormulaC12H7ClN2OS
Molecular Weight262.72 g/mol
Exact Mass262.00
IUPAC Name(3-chloro-1-benzothiophen-2-yl)-pyrazol-1-ylmethanone
SMILESO=C(c1sc2ccccc2c1Cl)n1cccn1
InChIInChI=1S/C12H7ClN2OS/c13-10-8-4-1-2-5-9(8)17-11(10)12(16)15-7-3-6-14-15/h1-7H
InChIKeyIHJULKXSFLGMPB-UHFFFAOYSA-N
XLogP3.44
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.72
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-benzothiophen-2-yl)-pyrazol-1-ylmethanone?
The IUPAC name of (3-chloro-1-benzothiophen-2-yl)-pyrazol-1-ylmethanone (CID 614876) is (3-chloro-1-benzothiophen-2-yl)-pyrazol-1-ylmethanone.
What is the SMILES notation for (3-chloro-1-benzothiophen-2-yl)-pyrazol-1-ylmethanone?
The canonical SMILES for (3-chloro-1-benzothiophen-2-yl)-pyrazol-1-ylmethanone is O=C(c1sc2ccccc2c1Cl)n1cccn1.
What is the InChIKey of (3-chloro-1-benzothiophen-2-yl)-pyrazol-1-ylmethanone?
The InChIKey is IHJULKXSFLGMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2OS/c13-10-8-4-1-2-5-9(8)17-11(10)12(16)15-7-3-6-14-15/h1-7H.
What are the key properties of (3-chloro-1-benzothiophen-2-yl)-pyrazol-1-ylmethanone?
(3-chloro-1-benzothiophen-2-yl)-pyrazol-1-ylmethanone has a molecular weight of 262.72 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-benzothiophen-2-yl)-pyrazol-1-ylmethanone is sourced from PubChem (CID 614876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).