[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-ethylpyrazole-3-carboxylate

C13H13N5O4 — CID 19294205

IUPAC[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-ethylpyrazole-3-carboxylate
SMILESCCn1nccc1C(=O)O/N=C(\N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N5O4/c1-2-17-11(7-8-15-17)13(19)22-16-12(14)9-3-5-10(6-4-9)18(20)21/h3-8H,2H2,1H3,(H2,14,16)
InChIKeyYZMBKMNJQQKLGA-UHFFFAOYSA-N
MW303.28 g/mol
LogP1.29
Rot. Bonds5

About [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-ethylpyrazole-3-carboxylate

[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-ethylpyrazole-3-carboxylate (PubChem CID 19294205) 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-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-ethylpyrazole-3-carboxylate
PubChem CID19294205
Molecular FormulaC13H13N5O4
Molecular Weight303.28 g/mol
Exact Mass303.10
IUPAC Name[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-ethylpyrazole-3-carboxylate
SMILESCCn1nccc1C(=O)O/N=C(\N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N5O4/c1-2-17-11(7-8-15-17)13(19)22-16-12(14)9-3-5-10(6-4-9)18(20)21/h3-8H,2H2,1H3,(H2,14,16)
InChIKeyYZMBKMNJQQKLGA-UHFFFAOYSA-N
XLogP1.29
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 ≤ 51.29
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] butanoate
CID 19298176
[[amino-(4-nitrophenyl)methylidene]amino] 4-butoxybenzoate
CID 2977421
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 19294229
[[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate
CID 91326336
2-ethyl-N-[3-[(4-nitrobenzoyl)amino]phenyl]pyrazole-3-carboxamide
CID 4865698
[[amino-(4-nitrophenyl)methylidene]amino] furan-2-carboxylate
CID 2880335
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-nitropyrazol-1-yl)propanoate
CID 19298006
[[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(phenyl)methylidene]amino] 1-ethyl-4-nitropyrazole-3-carboxylate
CID 19289925
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 19294222

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-ethylpyrazole-3-carboxylate?
The IUPAC name of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-ethylpyrazole-3-carboxylate (CID 19294205) is [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-ethylpyrazole-3-carboxylate.
What is the SMILES notation for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-ethylpyrazole-3-carboxylate?
The canonical SMILES for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-ethylpyrazole-3-carboxylate is CCn1nccc1C(=O)O/N=C(\N)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-ethylpyrazole-3-carboxylate?
The InChIKey is YZMBKMNJQQKLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O4/c1-2-17-11(7-8-15-17)13(19)22-16-12(14)9-3-5-10(6-4-9)18(20)21/h3-8H,2H2,1H3,(H2,14,16).
What are the key properties of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-ethylpyrazole-3-carboxylate?
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-ethylpyrazole-3-carboxylate has a molecular weight of 303.28 g/mol, XLogP of 1.29, 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-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 19294205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).