[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate

C13H13N5O4 — CID 19294276

IUPAC[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate
SMILESCc1ccn(CC(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H13N5O4/c1-9-6-7-17(15-9)8-12(19)22-16-13(14)10-2-4-11(5-3-10)18(20)21/h2-7H,8H2,1H3,(H2,14,16)
InChIKeyLPHFJFLTSJTUIF-UHFFFAOYSA-N
MW303.28 g/mol
LogP0.96
Rot. Bonds5

About [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate

[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate (PubChem CID 19294276) has the molecular formula C13H13N5O4 and a molecular weight of 303.28 g/mol. Its IUPAC name is [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate.

Molecular Properties

Compound Name[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate
PubChem CID19294276
Molecular FormulaC13H13N5O4
Molecular Weight303.28 g/mol
Exact Mass303.10
IUPAC Name[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate
SMILESCc1ccn(CC(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H13N5O4/c1-9-6-7-17(15-9)8-12(19)22-16-13(14)10-2-4-11(5-3-10)18(20)21/h2-7H,8H2,1H3,(H2,14,16)
InChIKeyLPHFJFLTSJTUIF-UHFFFAOYSA-N
XLogP0.96
TPSA125.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 50.96
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-fluorophenyl)methylidene]amino] 2-(3-nitropyrazol-1-yl)acetate
CID 19291877
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate
CID 19298176
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate
CID 19298166
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-nitropyrazol-1-yl)propanoate
CID 19298006
[[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate
CID 91326336
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-chloropyrazol-1-yl)propanoate
CID 19298047
[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)acetate
CID 6378092
[[amino-(4-nitrophenyl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate
CID 2935449
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-nitrophenoxy)acetate
CID 2204314
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-ethylpyrazole-3-carboxylate
CID 19294205
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-(difluoromethyl)pyrazole-3-carboxylate
CID 19298062
[[amino-(4-nitrophenyl)methylidene]amino] 2,4-dimethylbenzoate
CID 2952849

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate?
The IUPAC name of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate (CID 19294276) is [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate.
What is the SMILES notation for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate?
The canonical SMILES for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate is Cc1ccn(CC(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate?
The InChIKey is LPHFJFLTSJTUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O4/c1-9-6-7-17(15-9)8-12(19)22-16-13(14)10-2-4-11(5-3-10)18(20)21/h2-7H,8H2,1H3,(H2,14,16).
What are the key properties of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate?
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate has a molecular weight of 303.28 g/mol, XLogP of 0.96, 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] 2-(3-methylpyrazol-1-yl)acetate is sourced from PubChem (CID 19294276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).