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

C15H15ClN2O3 — CID 117491903

IUPAC5-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cc(Cl)cc2c1OC(C)(C)C2
InChIInChI=1S/C15H15ClN2O3/c1-15(2)7-8-4-9(16)5-10(13(8)21-15)12-6-11(14(19)20)17-18(12)3/h4-6H,7H2,1-3H3,(H,19,20)
InChIKeyDWHPXESFSRFHLY-UHFFFAOYSA-N
MW306.75 g/mol
LogP3.15
Rot. Bonds2

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

5-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 117491903) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 5-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-1-methylpyrazole-3-carboxylic acid
PubChem CID117491903
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name5-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cc(Cl)cc2c1OC(C)(C)C2
InChIInChI=1S/C15H15ClN2O3/c1-15(2)7-8-4-9(16)5-10(13(8)21-15)12-6-11(14(19)20)17-18(12)3/h4-6H,7H2,1-3H3,(H,19,20)
InChIKeyDWHPXESFSRFHLY-UHFFFAOYSA-N
XLogP3.15
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-1-methylpyrazole-3-carboxylic acid (CID 117491903) is 5-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1cc(Cl)cc2c1OC(C)(C)C2.
What is the InChIKey of 5-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is DWHPXESFSRFHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-15(2)7-8-4-9(16)5-10(13(8)21-15)12-6-11(14(19)20)17-18(12)3/h4-6H,7H2,1-3H3,(H,19,20).
What are the key properties of 5-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-1-methylpyrazole-3-carboxylic acid?
5-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 306.75 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117491903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).