[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-(difluoromethyl)pyrazole-3-carboxylate

C12H9F2N5O4 — CID 19298062

IUPAC[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-(difluoromethyl)pyrazole-3-carboxylate
SMILESN/C(=N\OC(=O)c1ccn(C(F)F)n1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H9F2N5O4/c13-12(14)18-6-5-9(16-18)11(20)23-17-10(15)7-1-3-8(4-2-7)19(21)22/h1-6,12H,(H2,15,17)
InChIKeySEYQLCOLTIVXND-UHFFFAOYSA-N
MW325.23 g/mol
LogP1.66
Rot. Bonds5

About [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-(difluoromethyl)pyrazole-3-carboxylate

[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-(difluoromethyl)pyrazole-3-carboxylate (PubChem CID 19298062) has the molecular formula C12H9F2N5O4 and a molecular weight of 325.23 g/mol. Its IUPAC name is [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-(difluoromethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-(difluoromethyl)pyrazole-3-carboxylate
PubChem CID19298062
Molecular FormulaC12H9F2N5O4
Molecular Weight325.23 g/mol
Exact Mass325.06
IUPAC Name[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-(difluoromethyl)pyrazole-3-carboxylate
SMILESN/C(=N\OC(=O)c1ccn(C(F)F)n1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H9F2N5O4/c13-12(14)18-6-5-9(16-18)11(20)23-17-10(15)7-1-3-8(4-2-7)19(21)22/h1-6,12H,(H2,15,17)
InChIKeySEYQLCOLTIVXND-UHFFFAOYSA-N
XLogP1.66
TPSA125.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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] 1-methyl-5-(trifluoromethyl)pyrazole-3-carboxylate
CID 19298016
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 19294229
[[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate
CID 91326336
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 19294222
[[amino-(4-nitrophenyl)methylidene]amino] furan-2-carboxylate
CID 2880335
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate
CID 19294276
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-ethylpyrazole-3-carboxylate
CID 19294205
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate
CID 19298166
[[amino-(4-nitrophenyl)methylidene]amino] 2,4-dimethylbenzoate
CID 2952849
[(E)-[amino-(4-nitrophenyl)methylidene]amino] 3-bromofuran-2-carboxylate
CID 92851301
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-methyl-4-nitrobenzoate
CID 17019789
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate
CID 19298176

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-(difluoromethyl)pyrazole-3-carboxylate?
The IUPAC name of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-(difluoromethyl)pyrazole-3-carboxylate (CID 19298062) is [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-(difluoromethyl)pyrazole-3-carboxylate.
What is the SMILES notation for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-(difluoromethyl)pyrazole-3-carboxylate?
The canonical SMILES for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-(difluoromethyl)pyrazole-3-carboxylate is N/C(=N\OC(=O)c1ccn(C(F)F)n1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-(difluoromethyl)pyrazole-3-carboxylate?
The InChIKey is SEYQLCOLTIVXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N5O4/c13-12(14)18-6-5-9(16-18)11(20)23-17-10(15)7-1-3-8(4-2-7)19(21)22/h1-6,12H,(H2,15,17).
What are the key properties of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-(difluoromethyl)pyrazole-3-carboxylate?
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-(difluoromethyl)pyrazole-3-carboxylate has a molecular weight of 325.23 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-(difluoromethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 19298062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).