1-[(6-chloro-2-propan-2-yl-1-benzofuran-4-yl)methyl]-5-methylpyrazole-3-carboxylic acid

C17H17ClN2O3 — CID 57395493

IUPAC1-[(6-chloro-2-propan-2-yl-1-benzofuran-4-yl)methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1cc(Cl)cc2oc(C(C)C)cc12
InChIInChI=1S/C17H17ClN2O3/c1-9(2)15-7-13-11(5-12(18)6-16(13)23-15)8-20-10(3)4-14(19-20)17(21)22/h4-7,9H,8H2,1-3H3,(H,21,22)
InChIKeyYQHBTAAUQCWHOC-UHFFFAOYSA-N
MW332.79 g/mol
LogP4.46
Rot. Bonds4

About 1-[(6-chloro-2-propan-2-yl-1-benzofuran-4-yl)methyl]-5-methylpyrazole-3-carboxylic acid

1-[(6-chloro-2-propan-2-yl-1-benzofuran-4-yl)methyl]-5-methylpyrazole-3-carboxylic acid (PubChem CID 57395493) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is 1-[(6-chloro-2-propan-2-yl-1-benzofuran-4-yl)methyl]-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(6-chloro-2-propan-2-yl-1-benzofuran-4-yl)methyl]-5-methylpyrazole-3-carboxylic acid
PubChem CID57395493
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name1-[(6-chloro-2-propan-2-yl-1-benzofuran-4-yl)methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1cc(Cl)cc2oc(C(C)C)cc12
InChIInChI=1S/C17H17ClN2O3/c1-9(2)15-7-13-11(5-12(18)6-16(13)23-15)8-20-10(3)4-14(19-20)17(21)22/h4-7,9H,8H2,1-3H3,(H,21,22)
InChIKeyYQHBTAAUQCWHOC-UHFFFAOYSA-N
XLogP4.46
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-2-propan-2-yl-1-benzofuran-4-yl)methyl]-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[(6-chloro-2-propan-2-yl-1-benzofuran-4-yl)methyl]-5-methylpyrazole-3-carboxylic acid (CID 57395493) is 1-[(6-chloro-2-propan-2-yl-1-benzofuran-4-yl)methyl]-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(6-chloro-2-propan-2-yl-1-benzofuran-4-yl)methyl]-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(6-chloro-2-propan-2-yl-1-benzofuran-4-yl)methyl]-5-methylpyrazole-3-carboxylic acid is Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2oc(C(C)C)cc12.
What is the InChIKey of 1-[(6-chloro-2-propan-2-yl-1-benzofuran-4-yl)methyl]-5-methylpyrazole-3-carboxylic acid?
The InChIKey is YQHBTAAUQCWHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-9(2)15-7-13-11(5-12(18)6-16(13)23-15)8-20-10(3)4-14(19-20)17(21)22/h4-7,9H,8H2,1-3H3,(H,21,22).
What are the key properties of 1-[(6-chloro-2-propan-2-yl-1-benzofuran-4-yl)methyl]-5-methylpyrazole-3-carboxylic acid?
1-[(6-chloro-2-propan-2-yl-1-benzofuran-4-yl)methyl]-5-methylpyrazole-3-carboxylic acid has a molecular weight of 332.79 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-2-propan-2-yl-1-benzofuran-4-yl)methyl]-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 57395493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).