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

C20H22N6O5 — CID 19406698

IUPACmethyl 2-[[3,5-dimethyl-4-[3-(4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1nc(C)c(NC(=O)CCn2cc([N+](=O)[O-])cn2)c1C
InChIInChI=1S/C20H22N6O5/c1-13-19(22-18(27)8-9-24-12-16(10-21-24)26(29)30)14(2)25(23-13)11-15-6-4-5-7-17(15)20(28)31-3/h4-7,10,12H,8-9,11H2,1-3H3,(H,22,27)
InChIKeyMPPWQJIJZKJONP-UHFFFAOYSA-N
MW426.43 g/mol
LogP2.47
Rot. Bonds8

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

methyl 2-[[3,5-dimethyl-4-[3-(4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate (PubChem CID 19406698) has the molecular formula C20H22N6O5 and a molecular weight of 426.43 g/mol. Its IUPAC name is methyl 2-[[3,5-dimethyl-4-[3-(4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3,5-dimethyl-4-[3-(4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate
PubChem CID19406698
Molecular FormulaC20H22N6O5
Molecular Weight426.43 g/mol
Exact Mass426.17
IUPAC Namemethyl 2-[[3,5-dimethyl-4-[3-(4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1nc(C)c(NC(=O)CCn2cc([N+](=O)[O-])cn2)c1C
InChIInChI=1S/C20H22N6O5/c1-13-19(22-18(27)8-9-24-12-16(10-21-24)26(29)30)14(2)25(23-13)11-15-6-4-5-7-17(15)20(28)31-3/h4-7,10,12H,8-9,11H2,1-3H3,(H,22,27)
InChIKeyMPPWQJIJZKJONP-UHFFFAOYSA-N
XLogP2.47
TPSA134.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.47
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-[3-(4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19412151
methyl 2-[[3,5-dimethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazol-1-yl]methyl]benzoate
CID 19406849
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19393738
3-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 19393446
methyl 2-[[3,5-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate
CID 19406763
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19335519
N-(6-methyl-2-pyridinyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 60574033
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539875
methyl 2-[[3,5-dimethyl-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19406662
3-(4-chloropyrazol-1-yl)-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19539568
methyl 2-[[4-[[2-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406835
methyl 2-[[4-[[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406883

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3,5-dimethyl-4-[3-(4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[3,5-dimethyl-4-[3-(4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate (CID 19406698) is methyl 2-[[3,5-dimethyl-4-[3-(4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[3,5-dimethyl-4-[3-(4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[3,5-dimethyl-4-[3-(4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1nc(C)c(NC(=O)CCn2cc([N+](=O)[O-])cn2)c1C.
What is the InChIKey of methyl 2-[[3,5-dimethyl-4-[3-(4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate?
The InChIKey is MPPWQJIJZKJONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O5/c1-13-19(22-18(27)8-9-24-12-16(10-21-24)26(29)30)14(2)25(23-13)11-15-6-4-5-7-17(15)20(28)31-3/h4-7,10,12H,8-9,11H2,1-3H3,(H,22,27).
What are the key properties of methyl 2-[[3,5-dimethyl-4-[3-(4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate?
methyl 2-[[3,5-dimethyl-4-[3-(4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate has a molecular weight of 426.43 g/mol, XLogP of 2.47, 8 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-[3-(4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19406698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).