2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]acetamide

C16H17N9O3 — CID 44726903

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]acetamide
SMILESC/C(=N\NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C16H17N9O3/c1-10(13-4-6-14(7-5-13)24-9-17-21-22-24)18-19-15(26)8-23-12(3)16(25(27)28)11(2)20-23/h4-7,9H,8H2,1-3H3,(H,19,26)/b18-10+
InChIKeyZUDINJLLQVIEIN-VCHYOVAHSA-N
MW383.37 g/mol
LogP0.92
Rot. Bonds6

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]acetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]acetamide (PubChem CID 44726903) has the molecular formula C16H17N9O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]acetamide
PubChem CID44726903
Molecular FormulaC16H17N9O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]acetamide
SMILESC/C(=N\NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C16H17N9O3/c1-10(13-4-6-14(7-5-13)24-9-17-21-22-24)18-19-15(26)8-23-12(3)16(25(27)28)11(2)20-23/h4-7,9H,8H2,1-3H3,(H,19,26)/b18-10+
InChIKeyZUDINJLLQVIEIN-VCHYOVAHSA-N
XLogP0.92
TPSA146.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate
CID 19659820
3,5-dinitro-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide
CID 44726593
N-[(E)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19660892
N-[(E)-1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19661517
[2-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 19659864
N-[1-(4-fluorophenyl)ethylideneamino]-4-(tetrazol-1-yl)benzamide
CID 4848296
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-(4-fluorophenyl)ethylideneamino]acetamide
CID 5153048
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 943228
4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 4826248
2-(2-nitrophenoxy)-N-[(E)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]acetamide
CID 44726598
3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]benzamide
CID 78779126
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 5423521

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]acetamide (CID 44726903) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]acetamide is C/C(=N\NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1ccc(-n2cnnn2)cc1.
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]acetamide?
The InChIKey is ZUDINJLLQVIEIN-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H17N9O3/c1-10(13-4-6-14(7-5-13)24-9-17-21-22-24)18-19-15(26)8-23-12(3)16(25(27)28)11(2)20-23/h4-7,9H,8H2,1-3H3,(H,19,26)/b18-10+.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]acetamide has a molecular weight of 383.37 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]acetamide is sourced from PubChem (CID 44726903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).