1-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-3,6,6-trimethyl-5,7-dihydroindazol-4-one

C29H34N4O2 — CID 46364400

IUPAC1-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-3,6,6-trimethyl-5,7-dihydroindazol-4-one
SMILESCc1ccc(C)c(N2CCN(C(=O)c3ccc(-n4nc(C)c5c4CC(C)(C)CC5=O)cc3)CC2)c1
InChIInChI=1S/C29H34N4O2/c1-19-6-7-20(2)24(16-19)31-12-14-32(15-13-31)28(35)22-8-10-23(11-9-22)33-25-17-29(4,5)18-26(34)27(25)21(3)30-33/h6-11,16H,12-15,17-18H2,1-5H3
InChIKeyVDLFLYHDNJTEPD-UHFFFAOYSA-N
MW470.62 g/mol
LogP4.92
Rot. Bonds3

About 1-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-3,6,6-trimethyl-5,7-dihydroindazol-4-one

1-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-3,6,6-trimethyl-5,7-dihydroindazol-4-one (PubChem CID 46364400) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 1-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-3,6,6-trimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name1-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-3,6,6-trimethyl-5,7-dihydroindazol-4-one
PubChem CID46364400
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Name1-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-3,6,6-trimethyl-5,7-dihydroindazol-4-one
SMILESCc1ccc(C)c(N2CCN(C(=O)c3ccc(-n4nc(C)c5c4CC(C)(C)CC5=O)cc3)CC2)c1
InChIInChI=1S/C29H34N4O2/c1-19-6-7-20(2)24(16-19)31-12-14-32(15-13-31)28(35)22-8-10-23(11-9-22)33-25-17-29(4,5)18-26(34)27(25)21(3)30-33/h6-11,16H,12-15,17-18H2,1-5H3
InChIKeyVDLFLYHDNJTEPD-UHFFFAOYSA-N
XLogP4.92
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-3,6,6-trimethyl-5,7-dihydroindazol-4-one with MolForge

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Related Compounds

1-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-3-methyl-6,7-dihydro-5H-indazol-4-one
CID 46364376
N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 46364431
[4-(2,5-dimethylphenyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 113075435
3-methyl-1-[4-(morpholine-4-carbonyl)phenyl]-6,7-dihydro-5H-indazol-4-one
CID 46364370
2-propan-2-yl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 118214932
(3,4-dimethylphenyl)-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone
CID 113075364
2-[(2-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 68720834
2-[(1-methylpiperidin-4-yl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66952812
2-(oxetan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 59828733
7-[2-formyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]-N-hydroxyheptanamide
CID 143863392
1-(2,4-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
CID 715222
1-(2,5-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
CID 5091282

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 1-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-3,6,6-trimethyl-5,7-dihydroindazol-4-one (CID 46364400) is 1-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-3,6,6-trimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 1-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 1-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-3,6,6-trimethyl-5,7-dihydroindazol-4-one is Cc1ccc(C)c(N2CCN(C(=O)c3ccc(-n4nc(C)c5c4CC(C)(C)CC5=O)cc3)CC2)c1.
What is the InChIKey of 1-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The InChIKey is VDLFLYHDNJTEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-19-6-7-20(2)24(16-19)31-12-14-32(15-13-31)28(35)22-8-10-23(11-9-22)33-25-17-29(4,5)18-26(34)27(25)21(3)30-33/h6-11,16H,12-15,17-18H2,1-5H3.
What are the key properties of 1-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
1-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-3,6,6-trimethyl-5,7-dihydroindazol-4-one has a molecular weight of 470.62 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-3,6,6-trimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 46364400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).