2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide

C15H17N5O4 — CID 5423521

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N\NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C15H17N5O4/c1-10-15(20(22)23)11(2)19(18-10)9-14(21)17-16-8-12-4-6-13(24-3)7-5-12/h4-8H,9H2,1-3H3,(H,17,21)/b16-8-
InChIKeyPDKYYMQMHAGEKU-PXNMLYILSA-N
MW331.33 g/mol
LogP1.57
Rot. Bonds6

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide (PubChem CID 5423521) has the molecular formula C15H17N5O4 and a molecular weight of 331.33 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
PubChem CID5423521
Molecular FormulaC15H17N5O4
Molecular Weight331.33 g/mol
Exact Mass331.13
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N\NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C15H17N5O4/c1-10-15(20(22)23)11(2)19(18-10)9-14(21)17-16-8-12-4-6-13(24-3)7-5-12/h4-8H,9H2,1-3H3,(H,17,21)/b16-8-
InChIKeyPDKYYMQMHAGEKU-PXNMLYILSA-N
XLogP1.57
TPSA111.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4116955
N-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 5412160
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 943228
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide
CID 119056007
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19515738
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(2-methoxyphenoxy)phenyl]acetamide
CID 42009753
N-(2-butoxy-5-methoxyphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 35362555
N-[(E)-(4-methoxyphenyl)methylideneamino]-N'-[(Z)-(4-methoxyphenyl)methylideneamino]propanediamide
CID 44726282
[4-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate
CID 19659820
methyl 3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 34000551
[4-[[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 4319269
N,N'-bis[(E)-(4-methoxyphenyl)methylideneamino]butanediamide
CID 6869271

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide (CID 5423521) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide is COc1ccc(/C=N\NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1.
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is PDKYYMQMHAGEKU-PXNMLYILSA-N. The full InChI is InChI=1S/C15H17N5O4/c1-10-15(20(22)23)11(2)19(18-10)9-14(21)17-16-8-12-4-6-13(24-3)7-5-12/h4-8H,9H2,1-3H3,(H,17,21)/b16-8-.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 331.33 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 5423521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).