N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

C24H27N3O3 — CID 55772768

IUPACN-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1cc(C)cc(-n2nc(C)cc2NC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C24H27N3O3/c1-13-7-14(2)9-17(8-13)27-20(10-15(3)26-27)25-23(29)22-16(4)21-18(28)11-24(5,6)12-19(21)30-22/h7-10H,11-12H2,1-6H3,(H,25,29)
InChIKeyDJNOADFWXCCJIE-UHFFFAOYSA-N
MW405.50 g/mol
LogP5.11
Rot. Bonds3

About N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 55772768) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID55772768
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC NameN-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1cc(C)cc(-n2nc(C)cc2NC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C24H27N3O3/c1-13-7-14(2)9-17(8-13)27-20(10-15(3)26-27)25-23(29)22-16(4)21-18(28)11-24(5,6)12-19(21)30-22/h7-10H,11-12H2,1-6H3,(H,25,29)
InChIKeyDJNOADFWXCCJIE-UHFFFAOYSA-N
XLogP5.11
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (CID 55772768) is N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1cc(C)cc(-n2nc(C)cc2NC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)c1.
What is the InChIKey of N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is DJNOADFWXCCJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-13-7-14(2)9-17(8-13)27-20(10-15(3)26-27)25-23(29)22-16(4)21-18(28)11-24(5,6)12-19(21)30-22/h7-10H,11-12H2,1-6H3,(H,25,29).
What are the key properties of N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55772768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).