methyl 3-[3,5-dimethyl-1-[4-[methyl-[1-(3-nitrophenyl)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate

C25H28N4O5 — CID 46566229

IUPACmethyl 3-[3,5-dimethyl-1-[4-[methyl-[1-(3-nitrophenyl)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)N(C)C(C)c3cccc([N+](=O)[O-])c3)cc2)c1C
InChIInChI=1S/C25H28N4O5/c1-16-23(13-14-24(30)34-5)18(3)28(26-16)21-11-9-19(10-12-21)25(31)27(4)17(2)20-7-6-8-22(15-20)29(32)33/h6-12,15,17H,13-14H2,1-5H3
InChIKeyWXALFTKUTXSXLU-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.34
Rot. Bonds8

About methyl 3-[3,5-dimethyl-1-[4-[methyl-[1-(3-nitrophenyl)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate

methyl 3-[3,5-dimethyl-1-[4-[methyl-[1-(3-nitrophenyl)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate (PubChem CID 46566229) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is methyl 3-[3,5-dimethyl-1-[4-[methyl-[1-(3-nitrophenyl)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3,5-dimethyl-1-[4-[methyl-[1-(3-nitrophenyl)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate
PubChem CID46566229
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Namemethyl 3-[3,5-dimethyl-1-[4-[methyl-[1-(3-nitrophenyl)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)N(C)C(C)c3cccc([N+](=O)[O-])c3)cc2)c1C
InChIInChI=1S/C25H28N4O5/c1-16-23(13-14-24(30)34-5)18(3)28(26-16)21-11-9-19(10-12-21)25(31)27(4)17(2)20-7-6-8-22(15-20)29(32)33/h6-12,15,17H,13-14H2,1-5H3
InChIKeyWXALFTKUTXSXLU-UHFFFAOYSA-N
XLogP4.34
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[3,5-dimethyl-1-[4-[methyl-[1-(3-nitrophenyl)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[1-[4-[dicyclopropylmethyl(methyl)carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 49343257
N-methyl-4-(4-methylpyrazol-1-yl)-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55773278
methyl 3-[1-[4-(dimethylaminocarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 9180457
methyl 3-[3,5-dimethyl-1-[4-[methyl-[2-(2-methylphenoxy)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 46637891
methyl 3-[3,5-dimethyl-1-[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 78809091
methyl 3-[1-[4-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 9470585
methyl 6-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]hexanoate
CID 8561073
[(1S)-1-(3-nitrophenyl)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 9064390
[2-(2-nitroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 33409127
N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 9140514
N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55363872
methyl 3-[1-[4-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 16561741

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,5-dimethyl-1-[4-[methyl-[1-(3-nitrophenyl)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate?
The IUPAC name of methyl 3-[3,5-dimethyl-1-[4-[methyl-[1-(3-nitrophenyl)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate (CID 46566229) is methyl 3-[3,5-dimethyl-1-[4-[methyl-[1-(3-nitrophenyl)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[3,5-dimethyl-1-[4-[methyl-[1-(3-nitrophenyl)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[3,5-dimethyl-1-[4-[methyl-[1-(3-nitrophenyl)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate is COC(=O)CCc1c(C)nn(-c2ccc(C(=O)N(C)C(C)c3cccc([N+](=O)[O-])c3)cc2)c1C.
What is the InChIKey of methyl 3-[3,5-dimethyl-1-[4-[methyl-[1-(3-nitrophenyl)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate?
The InChIKey is WXALFTKUTXSXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-16-23(13-14-24(30)34-5)18(3)28(26-16)21-11-9-19(10-12-21)25(31)27(4)17(2)20-7-6-8-22(15-20)29(32)33/h6-12,15,17H,13-14H2,1-5H3.
What are the key properties of methyl 3-[3,5-dimethyl-1-[4-[methyl-[1-(3-nitrophenyl)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate?
methyl 3-[3,5-dimethyl-1-[4-[methyl-[1-(3-nitrophenyl)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate has a molecular weight of 464.52 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,5-dimethyl-1-[4-[methyl-[1-(3-nitrophenyl)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate is sourced from PubChem (CID 46566229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).