propan-2-yl 3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-3-(4-methylphenyl)propanoate

C26H30N4O5 — CID 46657344

IUPACpropan-2-yl 3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-3-(4-methylphenyl)propanoate
SMILESCc1ccc(C(CC(=O)OC(C)C)NC(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)cc1
InChIInChI=1S/C26H30N4O5/c1-16(2)35-24(31)14-23(21-10-6-17(3)7-11-21)27-26(32)22-12-8-20(9-13-22)15-29-19(5)25(30(33)34)18(4)28-29/h6-13,16,23H,14-15H2,1-5H3,(H,27,32)
InChIKeyJZKRKPKZEZYPFW-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.58
Rot. Bonds9

About propan-2-yl 3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-3-(4-methylphenyl)propanoate

propan-2-yl 3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-3-(4-methylphenyl)propanoate (PubChem CID 46657344) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is propan-2-yl 3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-3-(4-methylphenyl)propanoate
PubChem CID46657344
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Namepropan-2-yl 3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-3-(4-methylphenyl)propanoate
SMILESCc1ccc(C(CC(=O)OC(C)C)NC(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)cc1
InChIInChI=1S/C26H30N4O5/c1-16(2)35-24(31)14-23(21-10-6-17(3)7-11-21)27-26(32)22-12-8-20(9-13-22)15-29-19(5)25(30(33)34)18(4)28-29/h6-13,16,23H,14-15H2,1-5H3,(H,27,32)
InChIKeyJZKRKPKZEZYPFW-UHFFFAOYSA-N
XLogP4.58
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.58
H-Bond Donors ≤ 51
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 propan-2-yl 3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-3-(4-methylphenyl)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

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-ethylphenyl)ethyl]benzamide
CID 46520354
[(2S)-2-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8937888
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 55908377
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 27681722
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1S)-1-(furan-2-yl)ethyl]benzamide
CID 9482200
N-[1-(2-chlorophenyl)ethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 55383344
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]benzamide
CID 19467184
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide
CID 17412268
[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 39566627
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-hydroxyethyl)benzamide
CID 78816601

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-3-(4-methylphenyl)propanoate?
The IUPAC name of propan-2-yl 3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-3-(4-methylphenyl)propanoate (CID 46657344) is propan-2-yl 3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-3-(4-methylphenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-3-(4-methylphenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-3-(4-methylphenyl)propanoate is Cc1ccc(C(CC(=O)OC(C)C)NC(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)cc1.
What is the InChIKey of propan-2-yl 3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-3-(4-methylphenyl)propanoate?
The InChIKey is JZKRKPKZEZYPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-16(2)35-24(31)14-23(21-10-6-17(3)7-11-21)27-26(32)22-12-8-20(9-13-22)15-29-19(5)25(30(33)34)18(4)28-29/h6-13,16,23H,14-15H2,1-5H3,(H,27,32).
What are the key properties of propan-2-yl 3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-3-(4-methylphenyl)propanoate?
propan-2-yl 3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-3-(4-methylphenyl)propanoate has a molecular weight of 478.55 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 46657344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).