1-[(5-chloro-2-propyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid

C17H17ClN2O3 — CID 24785588

IUPAC1-[(5-chloro-2-propyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCCCc1cc2cc(Cl)cc(Cn3nc(C(=O)O)cc3C)c2o1
InChIInChI=1S/C17H17ClN2O3/c1-3-4-14-8-11-6-13(18)7-12(16(11)23-14)9-20-10(2)5-15(19-20)17(21)22/h5-8H,3-4,9H2,1-2H3,(H,21,22)
InChIKeyAFJWGPROQZBGGB-UHFFFAOYSA-N
MW332.79 g/mol
LogP4.29
Rot. Bonds5

About 1-[(5-chloro-2-propyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid

1-[(5-chloro-2-propyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid (PubChem CID 24785588) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is 1-[(5-chloro-2-propyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-propyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid
PubChem CID24785588
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name1-[(5-chloro-2-propyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCCCc1cc2cc(Cl)cc(Cn3nc(C(=O)O)cc3C)c2o1
InChIInChI=1S/C17H17ClN2O3/c1-3-4-14-8-11-6-13(18)7-12(16(11)23-14)9-20-10(2)5-15(19-20)17(21)22/h5-8H,3-4,9H2,1-2H3,(H,21,22)
InChIKeyAFJWGPROQZBGGB-UHFFFAOYSA-N
XLogP4.29
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-propyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-propyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid (CID 24785588) is 1-[(5-chloro-2-propyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-propyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-propyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid is CCCc1cc2cc(Cl)cc(Cn3nc(C(=O)O)cc3C)c2o1.
What is the InChIKey of 1-[(5-chloro-2-propyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid?
The InChIKey is AFJWGPROQZBGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-3-4-14-8-11-6-13(18)7-12(16(11)23-14)9-20-10(2)5-15(19-20)17(21)22/h5-8H,3-4,9H2,1-2H3,(H,21,22).
What are the key properties of 1-[(5-chloro-2-propyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid?
1-[(5-chloro-2-propyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid has a molecular weight of 332.79 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-propyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 24785588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).