N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide

C22H23N5O6 — CID 19553492

IUPACN-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1cc(Oc2cc(C)cc(C)c2)cc([N+](=O)[O-])c1)n1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C22H23N5O6/c1-5-20(25-15(4)9-21(24-25)27(31)32)22(28)23-16-10-17(26(29)30)12-19(11-16)33-18-7-13(2)6-14(3)8-18/h6-12,20H,5H2,1-4H3,(H,23,28)
InChIKeyUPMGTHPXEFPSQD-UHFFFAOYSA-N
MW453.46 g/mol
LogP5.01
Rot. Bonds8

About N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide

N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide (PubChem CID 19553492) has the molecular formula C22H23N5O6 and a molecular weight of 453.46 g/mol. Its IUPAC name is N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
PubChem CID19553492
Molecular FormulaC22H23N5O6
Molecular Weight453.46 g/mol
Exact Mass453.16
IUPAC NameN-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1cc(Oc2cc(C)cc(C)c2)cc([N+](=O)[O-])c1)n1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C22H23N5O6/c1-5-20(25-15(4)9-21(24-25)27(31)32)22(28)23-16-10-17(26(29)30)12-19(11-16)33-18-7-13(2)6-14(3)8-18/h6-12,20H,5H2,1-4H3,(H,23,28)
InChIKeyUPMGTHPXEFPSQD-UHFFFAOYSA-N
XLogP5.01
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551662
(2S)-2-(5-methyl-3-nitropyrazol-1-yl)butanehydrazide
CID 7026070
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538951
2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide
CID 19533416
N-(2-fluoro-5-methylphenyl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553458
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
CID 998366
1-[1-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506175
2-(4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)butanamide
CID 19551796
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]acetamide
CID 19525526
3-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-methylpropanamide
CID 19570413
N-(1-ethyl-5-methylpyrazol-4-yl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553584
N-[2-(difluoromethoxy)-4-methylphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553510

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide (CID 19553492) is N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide is CCC(C(=O)Nc1cc(Oc2cc(C)cc(C)c2)cc([N+](=O)[O-])c1)n1nc([N+](=O)[O-])cc1C.
What is the InChIKey of N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The InChIKey is UPMGTHPXEFPSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O6/c1-5-20(25-15(4)9-21(24-25)27(31)32)22(28)23-16-10-17(26(29)30)12-19(11-16)33-18-7-13(2)6-14(3)8-18/h6-12,20H,5H2,1-4H3,(H,23,28).
What are the key properties of N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide has a molecular weight of 453.46 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 19553492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).