(3-chloro-1-benzothiophen-2-yl)-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

C13H8ClF3N2O2S — CID 4273235

IUPAC(3-chloro-1-benzothiophen-2-yl)-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESO=C(c1sc2ccccc2c1Cl)N1N=CCC1(O)C(F)(F)F
InChIInChI=1S/C13H8ClF3N2O2S/c14-9-7-3-1-2-4-8(7)22-10(9)11(20)19-12(21,5-6-18-19)13(15,16)17/h1-4,6,21H,5H2
InChIKeyBLJFWZFQZUNOBE-UHFFFAOYSA-N
MW348.73 g/mol
LogP3.64
Rot. Bonds1

About (3-chloro-1-benzothiophen-2-yl)-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

(3-chloro-1-benzothiophen-2-yl)-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 4273235) has the molecular formula C13H8ClF3N2O2S and a molecular weight of 348.73 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-1-benzothiophen-2-yl)-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID4273235
Molecular FormulaC13H8ClF3N2O2S
Molecular Weight348.73 g/mol
Exact Mass347.99
IUPAC Name(3-chloro-1-benzothiophen-2-yl)-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESO=C(c1sc2ccccc2c1Cl)N1N=CCC1(O)C(F)(F)F
InChIInChI=1S/C13H8ClF3N2O2S/c14-9-7-3-1-2-4-8(7)22-10(9)11(20)19-12(21,5-6-18-19)13(15,16)17/h1-4,6,21H,5H2
InChIKeyBLJFWZFQZUNOBE-UHFFFAOYSA-N
XLogP3.64
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.73
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-benzothiophen-2-yl)-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (3-chloro-1-benzothiophen-2-yl)-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 4273235) is (3-chloro-1-benzothiophen-2-yl)-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (3-chloro-1-benzothiophen-2-yl)-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (3-chloro-1-benzothiophen-2-yl)-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is O=C(c1sc2ccccc2c1Cl)N1N=CCC1(O)C(F)(F)F.
What is the InChIKey of (3-chloro-1-benzothiophen-2-yl)-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is BLJFWZFQZUNOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2O2S/c14-9-7-3-1-2-4-8(7)22-10(9)11(20)19-12(21,5-6-18-19)13(15,16)17/h1-4,6,21H,5H2.
What are the key properties of (3-chloro-1-benzothiophen-2-yl)-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(3-chloro-1-benzothiophen-2-yl)-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 348.73 g/mol, XLogP of 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-benzothiophen-2-yl)-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 4273235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).