5-(5-chloro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid

C13H9ClN2O2S — CID 115109973

IUPAC5-(5-chloro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cc2cc(Cl)ccc2s1
InChIInChI=1S/C13H9ClN2O2S/c1-16-10(6-9(15-16)13(17)18)12-5-7-4-8(14)2-3-11(7)19-12/h2-6H,1H3,(H,17,18)
InChIKeyPSEBLNHXCDYPTG-UHFFFAOYSA-N
MW292.75 g/mol
LogP3.65
Rot. Bonds2

About 5-(5-chloro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid

5-(5-chloro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 115109973) has the molecular formula C13H9ClN2O2S and a molecular weight of 292.75 g/mol. Its IUPAC name is 5-(5-chloro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-chloro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid
PubChem CID115109973
Molecular FormulaC13H9ClN2O2S
Molecular Weight292.75 g/mol
Exact Mass292.01
IUPAC Name5-(5-chloro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cc2cc(Cl)ccc2s1
InChIInChI=1S/C13H9ClN2O2S/c1-16-10(6-9(15-16)13(17)18)12-5-7-4-8(14)2-3-11(7)19-12/h2-6H,1H3,(H,17,18)
InChIKeyPSEBLNHXCDYPTG-UHFFFAOYSA-N
XLogP3.65
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.75
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid
CID 115109785
5-(5-chloro-2-ethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117416117
5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 71292511
5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 168912055
5-(7-chloro-1-benzofuran-2-yl)-1-methylpyrazole-3-carboxylic acid
CID 115109824
5-(5-chloro-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136992126
5-(2-chloro-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117380089
5-(2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 62268890
5-(4,5-difluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136942334
5-(2-chloro-3-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117420559
5-(5-ethyl-2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 117373137
5-(5-chloro-2-fluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117425068

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(5-chloro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid (CID 115109973) is 5-(5-chloro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(5-chloro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(5-chloro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1cc2cc(Cl)ccc2s1.
What is the InChIKey of 5-(5-chloro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is PSEBLNHXCDYPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O2S/c1-16-10(6-9(15-16)13(17)18)12-5-7-4-8(14)2-3-11(7)19-12/h2-6H,1H3,(H,17,18).
What are the key properties of 5-(5-chloro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid?
5-(5-chloro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 292.75 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 115109973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).