N-[(4-methoxyphenyl)methyl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

C25H27N3O3 — CID 46364423

IUPACN-[(4-methoxyphenyl)methyl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc2)cc1
InChIInChI=1S/C25H27N3O3/c1-16-23-21(13-25(2,3)14-22(23)29)28(27-16)19-9-7-18(8-10-19)24(30)26-15-17-5-11-20(31-4)12-6-17/h5-12H,13-15H2,1-4H3,(H,26,30)
InChIKeyOPFFSPRFZKTAAI-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.27
Rot. Bonds5

About N-[(4-methoxyphenyl)methyl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

N-[(4-methoxyphenyl)methyl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (PubChem CID 46364423) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
PubChem CID46364423
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC NameN-[(4-methoxyphenyl)methyl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc2)cc1
InChIInChI=1S/C25H27N3O3/c1-16-23-21(13-25(2,3)14-22(23)29)28(27-16)19-9-7-18(8-10-19)24(30)26-15-17-5-11-20(31-4)12-6-17/h5-12H,13-15H2,1-4H3,(H,26,30)
InChIKeyOPFFSPRFZKTAAI-UHFFFAOYSA-N
XLogP4.27
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (CID 46364423) is N-[(4-methoxyphenyl)methyl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is COc1ccc(CNC(=O)c2ccc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The InChIKey is OPFFSPRFZKTAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-16-23-21(13-25(2,3)14-22(23)29)28(27-16)19-9-7-18(8-10-19)24(30)26-15-17-5-11-20(31-4)12-6-17/h5-12H,13-15H2,1-4H3,(H,26,30).
What are the key properties of N-[(4-methoxyphenyl)methyl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
N-[(4-methoxyphenyl)methyl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide has a molecular weight of 417.51 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is sourced from PubChem (CID 46364423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).