2-(4-chloro-3-nitropyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide

C11H11ClFN7O3 — CID 119055894

IUPAC2-(4-chloro-3-nitropyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
SMILESCc1nn(C)c(F)c1/C=N/NC(=O)Cn1cc(Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C11H11ClFN7O3/c1-6-7(10(13)18(2)16-6)3-14-15-9(21)5-19-4-8(12)11(17-19)20(22)23/h3-4H,5H2,1-2H3,(H,15,21)/b14-3+
InChIKeyMJLRYXWIBNPVHI-LZWSPWQCSA-N
MW343.71 g/mol
LogP0.78
Rot. Bonds5

About 2-(4-chloro-3-nitropyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide

2-(4-chloro-3-nitropyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide (PubChem CID 119055894) has the molecular formula C11H11ClFN7O3 and a molecular weight of 343.71 g/mol. Its IUPAC name is 2-(4-chloro-3-nitropyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-nitropyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
PubChem CID119055894
Molecular FormulaC11H11ClFN7O3
Molecular Weight343.71 g/mol
Exact Mass343.06
IUPAC Name2-(4-chloro-3-nitropyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
SMILESCc1nn(C)c(F)c1/C=N/NC(=O)Cn1cc(Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C11H11ClFN7O3/c1-6-7(10(13)18(2)16-6)3-14-15-9(21)5-19-4-8(12)11(17-19)20(22)23/h3-4H,5H2,1-2H3,(H,15,21)/b14-3+
InChIKeyMJLRYXWIBNPVHI-LZWSPWQCSA-N
XLogP0.78
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.71
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze 2-(4-chloro-3-nitropyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-nitropyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide?
The IUPAC name of 2-(4-chloro-3-nitropyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide (CID 119055894) is 2-(4-chloro-3-nitropyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-chloro-3-nitropyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-chloro-3-nitropyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide is Cc1nn(C)c(F)c1/C=N/NC(=O)Cn1cc(Cl)c([N+](=O)[O-])n1.
What is the InChIKey of 2-(4-chloro-3-nitropyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide?
The InChIKey is MJLRYXWIBNPVHI-LZWSPWQCSA-N. The full InChI is InChI=1S/C11H11ClFN7O3/c1-6-7(10(13)18(2)16-6)3-14-15-9(21)5-19-4-8(12)11(17-19)20(22)23/h3-4H,5H2,1-2H3,(H,15,21)/b14-3+.
What are the key properties of 2-(4-chloro-3-nitropyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide?
2-(4-chloro-3-nitropyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide has a molecular weight of 343.71 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-nitropyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 119055894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).