methyl 2-[[3,5-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate

C21H24N6O5 — CID 19406763

IUPACmethyl 2-[[3,5-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1nc(C)c(NC(=O)C(C)n2cc([N+](=O)[O-])c(C)n2)c1C
InChIInChI=1S/C21H24N6O5/c1-12-18(27(30)31)11-26(23-12)15(4)20(28)22-19-13(2)24-25(14(19)3)10-16-8-6-7-9-17(16)21(29)32-5/h6-9,11,15H,10H2,1-5H3,(H,22,28)
InChIKeyQTCKEOAYGPKPHM-UHFFFAOYSA-N
MW440.46 g/mol
LogP2.95
Rot. Bonds7

About methyl 2-[[3,5-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate

methyl 2-[[3,5-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate (PubChem CID 19406763) has the molecular formula C21H24N6O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is methyl 2-[[3,5-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3,5-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate
PubChem CID19406763
Molecular FormulaC21H24N6O5
Molecular Weight440.46 g/mol
Exact Mass440.18
IUPAC Namemethyl 2-[[3,5-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1nc(C)c(NC(=O)C(C)n2cc([N+](=O)[O-])c(C)n2)c1C
InChIInChI=1S/C21H24N6O5/c1-12-18(27(30)31)11-26(23-12)15(4)20(28)22-19-13(2)24-25(14(19)3)10-16-8-6-7-9-17(16)21(29)32-5/h6-9,11,15H,10H2,1-5H3,(H,22,28)
InChIKeyQTCKEOAYGPKPHM-UHFFFAOYSA-N
XLogP2.95
TPSA134.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[[3,5-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19335833
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19346627
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19411922
methyl 2-[[3,5-dimethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazol-1-yl]methyl]benzoate
CID 19406849
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528143
2-(3-methyl-4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 19393506
methyl 2-[[3,5-dimethyl-4-[3-(4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate
CID 19406698
N-(2,6-dichlorophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19533024
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide
CID 19407793
methyl 2-[[3,5-dimethyl-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19406662
methyl 2-[[4-(cyclohexylcarbamoylamino)-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19448063
methyl 2-[[4-[(3-methoxybenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406621

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3,5-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[3,5-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate (CID 19406763) is methyl 2-[[3,5-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[3,5-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[3,5-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1nc(C)c(NC(=O)C(C)n2cc([N+](=O)[O-])c(C)n2)c1C.
What is the InChIKey of methyl 2-[[3,5-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate?
The InChIKey is QTCKEOAYGPKPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O5/c1-12-18(27(30)31)11-26(23-12)15(4)20(28)22-19-13(2)24-25(14(19)3)10-16-8-6-7-9-17(16)21(29)32-5/h6-9,11,15H,10H2,1-5H3,(H,22,28).
What are the key properties of methyl 2-[[3,5-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate?
methyl 2-[[3,5-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate has a molecular weight of 440.46 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3,5-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19406763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).