2-[5-(1-benzothiophen-2-yl)-1H-pyrazol-3-yl]-4-chlorophenol

C17H11ClN2OS — CID 155528632

IUPAC2-[5-(1-benzothiophen-2-yl)-1H-pyrazol-3-yl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1-c1cc(-c2cc3ccccc3s2)[nH]n1
InChIInChI=1S/C17H11ClN2OS/c18-11-5-6-15(21)12(8-11)13-9-14(20-19-13)17-7-10-3-1-2-4-16(10)22-17/h1-9,21H,(H,19,20)
InChIKeyWCPGYDYMCJCZRH-UHFFFAOYSA-N
MW326.81 g/mol
LogP5.32
Rot. Bonds2

About 2-[5-(1-benzothiophen-2-yl)-1H-pyrazol-3-yl]-4-chlorophenol

2-[5-(1-benzothiophen-2-yl)-1H-pyrazol-3-yl]-4-chlorophenol (PubChem CID 155528632) has the molecular formula C17H11ClN2OS and a molecular weight of 326.81 g/mol. Its IUPAC name is 2-[5-(1-benzothiophen-2-yl)-1H-pyrazol-3-yl]-4-chlorophenol.

Molecular Properties

Compound Name2-[5-(1-benzothiophen-2-yl)-1H-pyrazol-3-yl]-4-chlorophenol
PubChem CID155528632
Molecular FormulaC17H11ClN2OS
Molecular Weight326.81 g/mol
Exact Mass326.03
IUPAC Name2-[5-(1-benzothiophen-2-yl)-1H-pyrazol-3-yl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1-c1cc(-c2cc3ccccc3s2)[nH]n1
InChIInChI=1S/C17H11ClN2OS/c18-11-5-6-15(21)12(8-11)13-9-14(20-19-13)17-7-10-3-1-2-4-16(10)22-17/h1-9,21H,(H,19,20)
InChIKeyWCPGYDYMCJCZRH-UHFFFAOYSA-N
XLogP5.32
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.81
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-benzothiophen-2-yl)-1H-pyrazol-3-yl]-4-chlorophenol?
The IUPAC name of 2-[5-(1-benzothiophen-2-yl)-1H-pyrazol-3-yl]-4-chlorophenol (CID 155528632) is 2-[5-(1-benzothiophen-2-yl)-1H-pyrazol-3-yl]-4-chlorophenol.
What is the SMILES notation for 2-[5-(1-benzothiophen-2-yl)-1H-pyrazol-3-yl]-4-chlorophenol?
The canonical SMILES for 2-[5-(1-benzothiophen-2-yl)-1H-pyrazol-3-yl]-4-chlorophenol is Oc1ccc(Cl)cc1-c1cc(-c2cc3ccccc3s2)[nH]n1.
What is the InChIKey of 2-[5-(1-benzothiophen-2-yl)-1H-pyrazol-3-yl]-4-chlorophenol?
The InChIKey is WCPGYDYMCJCZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2OS/c18-11-5-6-15(21)12(8-11)13-9-14(20-19-13)17-7-10-3-1-2-4-16(10)22-17/h1-9,21H,(H,19,20).
What are the key properties of 2-[5-(1-benzothiophen-2-yl)-1H-pyrazol-3-yl]-4-chlorophenol?
2-[5-(1-benzothiophen-2-yl)-1H-pyrazol-3-yl]-4-chlorophenol has a molecular weight of 326.81 g/mol, XLogP of 5.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-benzothiophen-2-yl)-1H-pyrazol-3-yl]-4-chlorophenol is sourced from PubChem (CID 155528632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).