7-cyclohexyl-6-(2-ethyl-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C23H23N3O3 — CID 15958126

IUPAC7-cyclohexyl-6-(2-ethyl-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCCc1cc2cc(-c3cnc4c(C(=O)O)cnn4c3C3CCCCC3)ccc2o1
InChIInChI=1S/C23H23N3O3/c1-2-17-11-16-10-15(8-9-20(16)29-17)18-12-24-22-19(23(27)28)13-25-26(22)21(18)14-6-4-3-5-7-14/h8-14H,2-7H2,1H3,(H,27,28)
InChIKeyQQTIZVPYPBVVJS-UHFFFAOYSA-N
MW389.46 g/mol
LogP5.45
Rot. Bonds4

About 7-cyclohexyl-6-(2-ethyl-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

7-cyclohexyl-6-(2-ethyl-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 15958126) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 7-cyclohexyl-6-(2-ethyl-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name7-cyclohexyl-6-(2-ethyl-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID15958126
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name7-cyclohexyl-6-(2-ethyl-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCCc1cc2cc(-c3cnc4c(C(=O)O)cnn4c3C3CCCCC3)ccc2o1
InChIInChI=1S/C23H23N3O3/c1-2-17-11-16-10-15(8-9-20(16)29-17)18-12-24-22-19(23(27)28)13-25-26(22)21(18)14-6-4-3-5-7-14/h8-14H,2-7H2,1H3,(H,27,28)
InChIKeyQQTIZVPYPBVVJS-UHFFFAOYSA-N
XLogP5.45
TPSA80.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.46
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-6-(2-ethyl-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 7-cyclohexyl-6-(2-ethyl-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 15958126) is 7-cyclohexyl-6-(2-ethyl-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 7-cyclohexyl-6-(2-ethyl-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 7-cyclohexyl-6-(2-ethyl-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CCc1cc2cc(-c3cnc4c(C(=O)O)cnn4c3C3CCCCC3)ccc2o1.
What is the InChIKey of 7-cyclohexyl-6-(2-ethyl-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is QQTIZVPYPBVVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-2-17-11-16-10-15(8-9-20(16)29-17)18-12-24-22-19(23(27)28)13-25-26(22)21(18)14-6-4-3-5-7-14/h8-14H,2-7H2,1H3,(H,27,28).
What are the key properties of 7-cyclohexyl-6-(2-ethyl-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
7-cyclohexyl-6-(2-ethyl-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 389.46 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-6-(2-ethyl-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 15958126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).