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

C20H21ClN2O3 — CID 24785594

IUPAC1-[(5-chloro-2-cyclohexyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1cc(Cl)cc2cc(C3CCCCC3)oc12
InChIInChI=1S/C20H21ClN2O3/c1-12-7-17(20(24)25)22-23(12)11-15-9-16(21)8-14-10-18(26-19(14)15)13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,24,25)
InChIKeyPWMZPDXVDOZRCD-UHFFFAOYSA-N
MW372.85 g/mol
LogP5.39
Rot. Bonds4

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

1-[(5-chloro-2-cyclohexyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid (PubChem CID 24785594) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is 1-[(5-chloro-2-cyclohexyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-cyclohexyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid
PubChem CID24785594
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Name1-[(5-chloro-2-cyclohexyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1cc(Cl)cc2cc(C3CCCCC3)oc12
InChIInChI=1S/C20H21ClN2O3/c1-12-7-17(20(24)25)22-23(12)11-15-9-16(21)8-14-10-18(26-19(14)15)13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,24,25)
InChIKeyPWMZPDXVDOZRCD-UHFFFAOYSA-N
XLogP5.39
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.85
LogP ≤ 55.39
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-cyclohexyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-cyclohexyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid (CID 24785594) is 1-[(5-chloro-2-cyclohexyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-cyclohexyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-cyclohexyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid is Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2cc(C3CCCCC3)oc12.
What is the InChIKey of 1-[(5-chloro-2-cyclohexyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid?
The InChIKey is PWMZPDXVDOZRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-12-7-17(20(24)25)22-23(12)11-15-9-16(21)8-14-10-18(26-19(14)15)13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,24,25).
What are the key properties of 1-[(5-chloro-2-cyclohexyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid?
1-[(5-chloro-2-cyclohexyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid has a molecular weight of 372.85 g/mol, XLogP of 5.39, 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-cyclohexyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 24785594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).