5-(7-chloro-1-benzofuran-2-yl)-1-methylpyrazole-3-carboxylic acid

C13H9ClN2O3 — CID 115109824

IUPAC5-(7-chloro-1-benzofuran-2-yl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cc2cccc(Cl)c2o1
InChIInChI=1S/C13H9ClN2O3/c1-16-10(6-9(15-16)13(17)18)11-5-7-3-2-4-8(14)12(7)19-11/h2-6H,1H3,(H,17,18)
InChIKeyTZKDOONDGLBJGS-UHFFFAOYSA-N
MW276.68 g/mol
LogP3.18
Rot. Bonds2

About 5-(7-chloro-1-benzofuran-2-yl)-1-methylpyrazole-3-carboxylic acid

5-(7-chloro-1-benzofuran-2-yl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 115109824) has the molecular formula C13H9ClN2O3 and a molecular weight of 276.68 g/mol. Its IUPAC name is 5-(7-chloro-1-benzofuran-2-yl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(7-chloro-1-benzofuran-2-yl)-1-methylpyrazole-3-carboxylic acid
PubChem CID115109824
Molecular FormulaC13H9ClN2O3
Molecular Weight276.68 g/mol
Exact Mass276.03
IUPAC Name5-(7-chloro-1-benzofuran-2-yl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cc2cccc(Cl)c2o1
InChIInChI=1S/C13H9ClN2O3/c1-16-10(6-9(15-16)13(17)18)11-5-7-3-2-4-8(14)12(7)19-11/h2-6H,1H3,(H,17,18)
InChIKeyTZKDOONDGLBJGS-UHFFFAOYSA-N
XLogP3.18
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 168912055
5-(7-chloro-1-benzofuran-2-yl)furan-2-carboxylic acid
CID 114731756
5-(furan-2-yl)-1-methylpyrazole-3-carboxylic acid
CID 7537639
5-(2-chloro-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117380089
3-chloro-4-(7-chloro-1-benzofuran-2-yl)benzoic acid
CID 114731762
1-methyl-5-(3-propan-2-ylphenyl)pyrazole-3-carboxylic acid
CID 117362743
2-(7-chloro-1-benzofuran-2-yl)pyridine-4-carboxylic acid
CID 115113759
5-(1,7-dimethylindol-2-yl)-1-methylpyrazole-3-carboxylic acid
CID 115107937
5-[3-(2-hydroxypropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
CID 115111390
1-methyl-5-(7-methyl-1H-indol-2-yl)pyrazole-3-carboxylic acid
CID 136985722
4-(7-chloro-1-benzofuran-2-yl)-3-fluorobenzoic acid
CID 114731769
5-(5-chloro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxylic acid
CID 115109973

Frequently Asked Questions

What is the IUPAC name of 5-(7-chloro-1-benzofuran-2-yl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(7-chloro-1-benzofuran-2-yl)-1-methylpyrazole-3-carboxylic acid (CID 115109824) is 5-(7-chloro-1-benzofuran-2-yl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(7-chloro-1-benzofuran-2-yl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(7-chloro-1-benzofuran-2-yl)-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1cc2cccc(Cl)c2o1.
What is the InChIKey of 5-(7-chloro-1-benzofuran-2-yl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is TZKDOONDGLBJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O3/c1-16-10(6-9(15-16)13(17)18)11-5-7-3-2-4-8(14)12(7)19-11/h2-6H,1H3,(H,17,18).
What are the key properties of 5-(7-chloro-1-benzofuran-2-yl)-1-methylpyrazole-3-carboxylic acid?
5-(7-chloro-1-benzofuran-2-yl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 276.68 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-chloro-1-benzofuran-2-yl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 115109824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).