2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]propanamide

C23H23N7O9 — CID 19661623

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]propanamide
SMILESCOc1cc(/C(C)=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C23H23N7O9/c1-12(24-25-23(31)15(4)27-14(3)22(30(36)37)13(2)26-27)16-6-8-20(21(10-16)38-5)39-19-9-7-17(28(32)33)11-18(19)29(34)35/h6-11,15H,1-5H3,(H,25,31)/b24-12+
InChIKeyIRDSQNCMHJXQFM-WYMPLXKRSA-N
MW541.48 g/mol
LogP4.13
Rot. Bonds10

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]propanamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]propanamide (PubChem CID 19661623) has the molecular formula C23H23N7O9 and a molecular weight of 541.48 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]propanamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]propanamide
PubChem CID19661623
Molecular FormulaC23H23N7O9
Molecular Weight541.48 g/mol
Exact Mass541.16
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]propanamide
SMILESCOc1cc(/C(C)=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C23H23N7O9/c1-12(24-25-23(31)15(4)27-14(3)22(30(36)37)13(2)26-27)16-6-8-20(21(10-16)38-5)39-19-9-7-17(28(32)33)11-18(19)29(34)35/h6-11,15H,1-5H3,(H,25,31)/b24-12+
InChIKeyIRDSQNCMHJXQFM-WYMPLXKRSA-N
XLogP4.13
TPSA207.16 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.48
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-bromobenzoate
CID 19659540
N-(2,5-dimethoxyphenyl)-N'-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide
CID 19659217
N-(3-chloro-4-methylphenyl)-N'-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide
CID 19661726
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide
CID 135517113
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide
CID 4143596
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528467
N-(2,5-dimethoxyphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 84601774
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 5339753
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanamide
CID 4117964
N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528647
N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2,4-dinitroaniline
CID 3493756
1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone
CID 9112488

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]propanamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]propanamide (CID 19661623) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]propanamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]propanamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]propanamide is COc1cc(/C(C)=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]propanamide?
The InChIKey is IRDSQNCMHJXQFM-WYMPLXKRSA-N. The full InChI is InChI=1S/C23H23N7O9/c1-12(24-25-23(31)15(4)27-14(3)22(30(36)37)13(2)26-27)16-6-8-20(21(10-16)38-5)39-19-9-7-17(28(32)33)11-18(19)29(34)35/h6-11,15H,1-5H3,(H,25,31)/b24-12+.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]propanamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]propanamide has a molecular weight of 541.48 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]propanamide is sourced from PubChem (CID 19661623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).