2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide

C13H16FN7O3 — CID 119056007

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide
SMILESCCn1ncc(/C=N/NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c1F
InChIInChI=1S/C13H16FN7O3/c1-4-19-13(14)10(6-16-19)5-15-17-11(22)7-20-9(3)12(21(23)24)8(2)18-20/h5-6H,4,7H2,1-3H3,(H,17,22)/b15-5+
InChIKeyFKYQSWRIHSZQLT-PJQLUOCWSA-N
MW337.32 g/mol
LogP0.91
Rot. Bonds6

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide (PubChem CID 119056007) has the molecular formula C13H16FN7O3 and a molecular weight of 337.32 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide
PubChem CID119056007
Molecular FormulaC13H16FN7O3
Molecular Weight337.32 g/mol
Exact Mass337.13
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide
SMILESCCn1ncc(/C=N/NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c1F
InChIInChI=1S/C13H16FN7O3/c1-4-19-13(14)10(6-16-19)5-15-17-11(22)7-20-9(3)12(21(23)24)8(2)18-20/h5-6H,4,7H2,1-3H3,(H,17,22)/b15-5+
InChIKeyFKYQSWRIHSZQLT-PJQLUOCWSA-N
XLogP0.91
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 50.91
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide (CID 119056007) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide is CCn1ncc(/C=N/NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c1F.
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide?
The InChIKey is FKYQSWRIHSZQLT-PJQLUOCWSA-N. The full InChI is InChI=1S/C13H16FN7O3/c1-4-19-13(14)10(6-16-19)5-15-17-11(22)7-20-9(3)12(21(23)24)8(2)18-20/h5-6H,4,7H2,1-3H3,(H,17,22)/b15-5+.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide has a molecular weight of 337.32 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 119056007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).