N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide

C25H29N3O4 — CID 24790292

IUPACN-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide
SMILESCOc1ccc(C(=O)NC2CCCc3c2cnn3-c2ccc(C)c(C)c2)c(OC)c1OC
InChIInChI=1S/C25H29N3O4/c1-15-9-10-17(13-16(15)2)28-21-8-6-7-20(19(21)14-26-28)27-25(29)18-11-12-22(30-3)24(32-5)23(18)31-4/h9-14,20H,6-8H2,1-5H3,(H,27,29)
InChIKeyBNWGKOSUNZTYGB-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.32
Rot. Bonds6

About N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide

N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide (PubChem CID 24790292) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide
PubChem CID24790292
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC NameN-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide
SMILESCOc1ccc(C(=O)NC2CCCc3c2cnn3-c2ccc(C)c(C)c2)c(OC)c1OC
InChIInChI=1S/C25H29N3O4/c1-15-9-10-17(13-16(15)2)28-21-8-6-7-20(19(21)14-26-28)27-25(29)18-11-12-22(30-3)24(32-5)23(18)31-4/h9-14,20H,6-8H2,1-5H3,(H,27,29)
InChIKeyBNWGKOSUNZTYGB-UHFFFAOYSA-N
XLogP4.32
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide?
The IUPAC name of N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide (CID 24790292) is N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide is COc1ccc(C(=O)NC2CCCc3c2cnn3-c2ccc(C)c(C)c2)c(OC)c1OC.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide?
The InChIKey is BNWGKOSUNZTYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-15-9-10-17(13-16(15)2)28-21-8-6-7-20(19(21)14-26-28)27-25(29)18-11-12-22(30-3)24(32-5)23(18)31-4/h9-14,20H,6-8H2,1-5H3,(H,27,29).
What are the key properties of N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide?
N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide has a molecular weight of 435.52 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide is sourced from PubChem (CID 24790292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).