[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate

C14H12F2N6O6 — CID 19298166

IUPAC[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate
SMILESCc1c([N+](=O)[O-])c(C(F)F)nn1CC(=O)O/N=C(\N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12F2N6O6/c1-7-12(22(26)27)11(13(15)16)18-20(7)6-10(23)28-19-14(17)8-2-4-9(5-3-8)21(24)25/h2-5,13H,6H2,1H3,(H2,17,19)
InChIKeySANTUAHEXWKLNV-UHFFFAOYSA-N
MW398.28 g/mol
LogP1.81
Rot. Bonds7

About [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate

[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate (PubChem CID 19298166) has the molecular formula C14H12F2N6O6 and a molecular weight of 398.28 g/mol. Its IUPAC name is [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate.

Molecular Properties

Compound Name[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate
PubChem CID19298166
Molecular FormulaC14H12F2N6O6
Molecular Weight398.28 g/mol
Exact Mass398.08
IUPAC Name[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate
SMILESCc1c([N+](=O)[O-])c(C(F)F)nn1CC(=O)O/N=C(\N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12F2N6O6/c1-7-12(22(26)27)11(13(15)16)18-20(7)6-10(23)28-19-14(17)8-2-4-9(5-3-8)21(24)25/h2-5,13H,6H2,1H3,(H2,17,19)
InChIKeySANTUAHEXWKLNV-UHFFFAOYSA-N
XLogP1.81
TPSA168.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate
CID 19294276
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate
CID 19298176
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)acetamide
CID 19529264
N-(4-acetamidophenyl)-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
CID 19528981
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 19292128
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(2-hydroxyethyl)acetamide
CID 19529035
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-(difluoromethyl)pyrazole-3-carboxylate
CID 19298062
[[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate
CID 91326336
[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)acetate
CID 6378092
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide
CID 19529152
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-nitropyrazol-1-yl)propanoate
CID 19298006
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(3-nitropyrazol-1-yl)acetate
CID 19291877

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate?
The IUPAC name of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate (CID 19298166) is [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate.
What is the SMILES notation for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate?
The canonical SMILES for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate is Cc1c([N+](=O)[O-])c(C(F)F)nn1CC(=O)O/N=C(\N)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate?
The InChIKey is SANTUAHEXWKLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N6O6/c1-7-12(22(26)27)11(13(15)16)18-20(7)6-10(23)28-19-14(17)8-2-4-9(5-3-8)21(24)25/h2-5,13H,6H2,1H3,(H2,17,19).
What are the key properties of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate?
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate has a molecular weight of 398.28 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate is sourced from PubChem (CID 19298166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).