4-[3-(1-benzamidoethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide

C25H26N4O3 — CID 155511578

IUPAC4-[3-(1-benzamidoethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide
SMILESCC(NC(=O)c1ccccc1)c1nn(-c2ccc(C(N)=O)cc2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C25H26N4O3/c1-15(27-24(32)17-7-5-4-6-8-17)22-21-19(13-25(2,3)14-20(21)30)29(28-22)18-11-9-16(10-12-18)23(26)31/h4-12,15H,13-14H2,1-3H3,(H2,26,31)(H,27,32)
InChIKeyPOCTUQSAEGYQQP-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.62
Rot. Bonds5

About 4-[3-(1-benzamidoethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide

4-[3-(1-benzamidoethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide (PubChem CID 155511578) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 4-[3-(1-benzamidoethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide.

Molecular Properties

Compound Name4-[3-(1-benzamidoethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide
PubChem CID155511578
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name4-[3-(1-benzamidoethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide
SMILESCC(NC(=O)c1ccccc1)c1nn(-c2ccc(C(N)=O)cc2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C25H26N4O3/c1-15(27-24(32)17-7-5-4-6-8-17)22-21-19(13-25(2,3)14-20(21)30)29(28-22)18-11-9-16(10-12-18)23(26)31/h4-12,15H,13-14H2,1-3H3,(H2,26,31)(H,27,32)
InChIKeyPOCTUQSAEGYQQP-UHFFFAOYSA-N
XLogP3.62
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-benzamidoethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide?
The IUPAC name of 4-[3-(1-benzamidoethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide (CID 155511578) is 4-[3-(1-benzamidoethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide.
What is the SMILES notation for 4-[3-(1-benzamidoethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide?
The canonical SMILES for 4-[3-(1-benzamidoethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide is CC(NC(=O)c1ccccc1)c1nn(-c2ccc(C(N)=O)cc2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 4-[3-(1-benzamidoethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide?
The InChIKey is POCTUQSAEGYQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-15(27-24(32)17-7-5-4-6-8-17)22-21-19(13-25(2,3)14-20(21)30)29(28-22)18-11-9-16(10-12-18)23(26)31/h4-12,15H,13-14H2,1-3H3,(H2,26,31)(H,27,32).
What are the key properties of 4-[3-(1-benzamidoethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide?
4-[3-(1-benzamidoethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide has a molecular weight of 430.51 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-benzamidoethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide is sourced from PubChem (CID 155511578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).