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

C21H24N6O5 — CID 19406849

IUPACmethyl 2-[[3,5-dimethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazol-1-yl]methyl]benzoate
SMILESCCC(C(=O)Nc1c(C)nn(Cc2ccccc2C(=O)OC)c1C)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C21H24N6O5/c1-5-18(26-12-16(10-22-26)27(30)31)20(28)23-19-13(2)24-25(14(19)3)11-15-8-6-7-9-17(15)21(29)32-4/h6-10,12,18H,5,11H2,1-4H3,(H,23,28)
InChIKeyVEXJKYMPFLSTOS-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.03
Rot. Bonds8

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

methyl 2-[[3,5-dimethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazol-1-yl]methyl]benzoate (PubChem CID 19406849) 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-(4-nitropyrazol-1-yl)butanoylamino]pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3,5-dimethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazol-1-yl]methyl]benzoate
PubChem CID19406849
Molecular FormulaC21H24N6O5
Molecular Weight440.46 g/mol
Exact Mass440.18
IUPAC Namemethyl 2-[[3,5-dimethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazol-1-yl]methyl]benzoate
SMILESCCC(C(=O)Nc1c(C)nn(Cc2ccccc2C(=O)OC)c1C)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C21H24N6O5/c1-5-18(26-12-16(10-22-26)27(30)31)20(28)23-19-13(2)24-25(14(19)3)11-15-8-6-7-9-17(15)21(29)32-4/h6-10,12,18H,5,11H2,1-4H3,(H,23,28)
InChIKeyVEXJKYMPFLSTOS-UHFFFAOYSA-N
XLogP3.03
TPSA134.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.03
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'}

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Related Compounds

N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551684
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551545
methyl 2-[[3,5-dimethyl-4-[3-(4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate
CID 19406698
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19405923
methyl 2-[[3,5-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate
CID 19406763
2-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)butanamide
CID 19393588
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551746
N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19411339
N-(2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide
CID 19551533
methyl 1-ethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazole-3-carboxylate
CID 19551776
methyl 2-[[4-[(3-methoxybenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406621
methyl 2-[[4-[[2-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406835

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3,5-dimethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[3,5-dimethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazol-1-yl]methyl]benzoate (CID 19406849) is methyl 2-[[3,5-dimethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[3,5-dimethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[3,5-dimethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazol-1-yl]methyl]benzoate is CCC(C(=O)Nc1c(C)nn(Cc2ccccc2C(=O)OC)c1C)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of methyl 2-[[3,5-dimethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazol-1-yl]methyl]benzoate?
The InChIKey is VEXJKYMPFLSTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O5/c1-5-18(26-12-16(10-22-26)27(30)31)20(28)23-19-13(2)24-25(14(19)3)11-15-8-6-7-9-17(15)21(29)32-4/h6-10,12,18H,5,11H2,1-4H3,(H,23,28).
What are the key properties of methyl 2-[[3,5-dimethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazol-1-yl]methyl]benzoate?
methyl 2-[[3,5-dimethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazol-1-yl]methyl]benzoate has a molecular weight of 440.46 g/mol, XLogP of 3.03, 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-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19406849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).