methyl 3-[[5-[3-(dimethylamino)propoxy]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]amino]benzoate

C23H26N4O3 — CID 58824896

IUPACmethyl 3-[[5-[3-(dimethylamino)propoxy]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2n[nH]c3c2Cc2c(OCCCN(C)C)cccc2-3)c1
InChIInChI=1S/C23H26N4O3/c1-27(2)11-6-12-30-20-10-5-9-17-18(20)14-19-21(17)25-26-22(19)24-16-8-4-7-15(13-16)23(28)29-3/h4-5,7-10,13H,6,11-12,14H2,1-3H3,(H2,24,25,26)
InChIKeyLQYJZRILVCXXTC-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.84
Rot. Bonds8

About methyl 3-[[5-[3-(dimethylamino)propoxy]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]amino]benzoate

methyl 3-[[5-[3-(dimethylamino)propoxy]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]amino]benzoate (PubChem CID 58824896) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is methyl 3-[[5-[3-(dimethylamino)propoxy]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-[3-(dimethylamino)propoxy]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]amino]benzoate
PubChem CID58824896
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Namemethyl 3-[[5-[3-(dimethylamino)propoxy]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2n[nH]c3c2Cc2c(OCCCN(C)C)cccc2-3)c1
InChIInChI=1S/C23H26N4O3/c1-27(2)11-6-12-30-20-10-5-9-17-18(20)14-19-21(17)25-26-22(19)24-16-8-4-7-15(13-16)23(28)29-3/h4-5,7-10,13H,6,11-12,14H2,1-3H3,(H2,24,25,26)
InChIKeyLQYJZRILVCXXTC-UHFFFAOYSA-N
XLogP3.84
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 3-[[5-[3-(dimethylamino)propoxy]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]amino]benzoate with MolForge

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Related Compounds

5-[3-(dimethylamino)propoxy]-N-(4-fluorophenyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-amine
CID 18445678
N-(4-fluorophenyl)-5-methoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine
CID 18445658
methyl 3-[3-[3-(dimethylamino)propylamino]propanoylamino]benzoate
CID 109017143
methyl 3-[[5-[2-(dimethylamino)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109252806
[3-[(6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl)amino]phenyl]methanol
CID 18445566
methyl 3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]benzoate
CID 82133986
6-methoxy-3-(3-methylanilino)-1,4-dihydroindeno[2,1-d]pyrazol-7-ol
CID 143051410
methyl 3-[[4-[butyl(methyl)amino]pyrimidin-2-yl]amino]benzoate
CID 112900626
methyl 2-[(6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl)amino]benzoate
CID 141081209
bis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate
CID 139953071
methyl 3-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate
CID 23412186
tert-butyl 3-(3-methoxycarbonylanilino)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 121365292

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[3-(dimethylamino)propoxy]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]amino]benzoate?
The IUPAC name of methyl 3-[[5-[3-(dimethylamino)propoxy]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]amino]benzoate (CID 58824896) is methyl 3-[[5-[3-(dimethylamino)propoxy]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-[3-(dimethylamino)propoxy]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-[3-(dimethylamino)propoxy]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]amino]benzoate is COC(=O)c1cccc(Nc2n[nH]c3c2Cc2c(OCCCN(C)C)cccc2-3)c1.
What is the InChIKey of methyl 3-[[5-[3-(dimethylamino)propoxy]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]amino]benzoate?
The InChIKey is LQYJZRILVCXXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-27(2)11-6-12-30-20-10-5-9-17-18(20)14-19-21(17)25-26-22(19)24-16-8-4-7-15(13-16)23(28)29-3/h4-5,7-10,13H,6,11-12,14H2,1-3H3,(H2,24,25,26).
What are the key properties of methyl 3-[[5-[3-(dimethylamino)propoxy]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]amino]benzoate?
methyl 3-[[5-[3-(dimethylamino)propoxy]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]amino]benzoate has a molecular weight of 406.49 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[3-(dimethylamino)propoxy]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]amino]benzoate is sourced from PubChem (CID 58824896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).