1,4,5-trimethyl-3-(2,2,5,7-tetramethyl-3H-1-benzofuran-4-yl)pyrazole

C18H24N2O — CID 20718456

IUPAC1,4,5-trimethyl-3-(2,2,5,7-tetramethyl-3H-1-benzofuran-4-yl)pyrazole
SMILESCc1cc(C)c(-c2nn(C)c(C)c2C)c2c1OC(C)(C)C2
InChIInChI=1S/C18H24N2O/c1-10-8-11(2)17-14(9-18(5,6)21-17)15(10)16-12(3)13(4)20(7)19-16/h8H,9H2,1-7H3
InChIKeyXEARTFKILMXUJO-UHFFFAOYSA-N
MW284.40 g/mol
LogP4.03
Rot. Bonds1

About 1,4,5-trimethyl-3-(2,2,5,7-tetramethyl-3H-1-benzofuran-4-yl)pyrazole

1,4,5-trimethyl-3-(2,2,5,7-tetramethyl-3H-1-benzofuran-4-yl)pyrazole (PubChem CID 20718456) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is 1,4,5-trimethyl-3-(2,2,5,7-tetramethyl-3H-1-benzofuran-4-yl)pyrazole.

Molecular Properties

Compound Name1,4,5-trimethyl-3-(2,2,5,7-tetramethyl-3H-1-benzofuran-4-yl)pyrazole
PubChem CID20718456
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name1,4,5-trimethyl-3-(2,2,5,7-tetramethyl-3H-1-benzofuran-4-yl)pyrazole
SMILESCc1cc(C)c(-c2nn(C)c(C)c2C)c2c1OC(C)(C)C2
InChIInChI=1S/C18H24N2O/c1-10-8-11(2)17-14(9-18(5,6)21-17)15(10)16-12(3)13(4)20(7)19-16/h8H,9H2,1-7H3
InChIKeyXEARTFKILMXUJO-UHFFFAOYSA-N
XLogP4.03
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4,5-trimethyl-3-(2,2,5,7-tetramethyl-3H-1-benzofuran-4-yl)pyrazole?
The IUPAC name of 1,4,5-trimethyl-3-(2,2,5,7-tetramethyl-3H-1-benzofuran-4-yl)pyrazole (CID 20718456) is 1,4,5-trimethyl-3-(2,2,5,7-tetramethyl-3H-1-benzofuran-4-yl)pyrazole.
What is the SMILES notation for 1,4,5-trimethyl-3-(2,2,5,7-tetramethyl-3H-1-benzofuran-4-yl)pyrazole?
The canonical SMILES for 1,4,5-trimethyl-3-(2,2,5,7-tetramethyl-3H-1-benzofuran-4-yl)pyrazole is Cc1cc(C)c(-c2nn(C)c(C)c2C)c2c1OC(C)(C)C2.
What is the InChIKey of 1,4,5-trimethyl-3-(2,2,5,7-tetramethyl-3H-1-benzofuran-4-yl)pyrazole?
The InChIKey is XEARTFKILMXUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O/c1-10-8-11(2)17-14(9-18(5,6)21-17)15(10)16-12(3)13(4)20(7)19-16/h8H,9H2,1-7H3.
What are the key properties of 1,4,5-trimethyl-3-(2,2,5,7-tetramethyl-3H-1-benzofuran-4-yl)pyrazole?
1,4,5-trimethyl-3-(2,2,5,7-tetramethyl-3H-1-benzofuran-4-yl)pyrazole has a molecular weight of 284.40 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-trimethyl-3-(2,2,5,7-tetramethyl-3H-1-benzofuran-4-yl)pyrazole is sourced from PubChem (CID 20718456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).