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

C17H15ClN2O3 — CID 24785591

IUPAC1-[(5-chloro-2-cyclopropyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1cc(Cl)cc2cc(C3CC3)oc12
InChIInChI=1S/C17H15ClN2O3/c1-9-4-14(17(21)22)19-20(9)8-12-6-13(18)5-11-7-15(10-2-3-10)23-16(11)12/h4-7,10H,2-3,8H2,1H3,(H,21,22)
InChIKeyIELJQUDZLQUQEX-UHFFFAOYSA-N
MW330.77 g/mol
LogP4.22
Rot. Bonds4

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

1-[(5-chloro-2-cyclopropyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid (PubChem CID 24785591) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is 1-[(5-chloro-2-cyclopropyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-cyclopropyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid
PubChem CID24785591
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC Name1-[(5-chloro-2-cyclopropyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1cc(Cl)cc2cc(C3CC3)oc12
InChIInChI=1S/C17H15ClN2O3/c1-9-4-14(17(21)22)19-20(9)8-12-6-13(18)5-11-7-15(10-2-3-10)23-16(11)12/h4-7,10H,2-3,8H2,1H3,(H,21,22)
InChIKeyIELJQUDZLQUQEX-UHFFFAOYSA-N
XLogP4.22
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 54.22
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-cyclopropyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-cyclopropyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid (CID 24785591) is 1-[(5-chloro-2-cyclopropyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-cyclopropyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-cyclopropyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid is Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2cc(C3CC3)oc12.
What is the InChIKey of 1-[(5-chloro-2-cyclopropyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid?
The InChIKey is IELJQUDZLQUQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c1-9-4-14(17(21)22)19-20(9)8-12-6-13(18)5-11-7-15(10-2-3-10)23-16(11)12/h4-7,10H,2-3,8H2,1H3,(H,21,22).
What are the key properties of 1-[(5-chloro-2-cyclopropyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid?
1-[(5-chloro-2-cyclopropyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid has a molecular weight of 330.77 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-cyclopropyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 24785591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).