[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(3-nitropyrazol-1-yl)acetate

C12H10FN5O4 — CID 19291877

IUPAC[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(3-nitropyrazol-1-yl)acetate
SMILESN/C(=N\OC(=O)Cn1ccc([N+](=O)[O-])n1)c1ccc(F)cc1
InChIInChI=1S/C12H10FN5O4/c13-9-3-1-8(2-4-9)12(14)16-22-11(19)7-17-6-5-10(15-17)18(20)21/h1-6H,7H2,(H2,14,16)
InChIKeyJAONBJLDJPQQFM-UHFFFAOYSA-N
MW307.24 g/mol
LogP0.79
Rot. Bonds5

About [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(3-nitropyrazol-1-yl)acetate

[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(3-nitropyrazol-1-yl)acetate (PubChem CID 19291877) has the molecular formula C12H10FN5O4 and a molecular weight of 307.24 g/mol. Its IUPAC name is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(3-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(3-nitropyrazol-1-yl)acetate
PubChem CID19291877
Molecular FormulaC12H10FN5O4
Molecular Weight307.24 g/mol
Exact Mass307.07
IUPAC Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(3-nitropyrazol-1-yl)acetate
SMILESN/C(=N\OC(=O)Cn1ccc([N+](=O)[O-])n1)c1ccc(F)cc1
InChIInChI=1S/C12H10FN5O4/c13-9-3-1-8(2-4-9)12(14)16-22-11(19)7-17-6-5-10(15-17)18(20)21/h1-6H,7H2,(H2,14,16)
InChIKeyJAONBJLDJPQQFM-UHFFFAOYSA-N
XLogP0.79
TPSA125.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 50.79
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] 2-(3-methylpyrazol-1-yl)acetate
CID 19294276
2-(3-nitropyrazol-1-yl)ethanimidamide
CID 75480582
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-chloroacetate
CID 7363991
1-(5-fluoro-2-methoxyphenyl)-2-(3-nitropyrazol-1-yl)ethanone
CID 62025489
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(3-nitropyrazol-1-yl)propanoate
CID 19294017
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetate
CID 19298166
1-(3-nitropyrazol-1-yl)pentan-2-one
CID 62041636
(E)-1-(4-fluorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one
CID 19551271
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate
CID 19291880
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19347257
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate
CID 19298176
4-[(3-nitropyrazol-1-yl)methyl]benzoic acid
CID 819614

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(3-nitropyrazol-1-yl)acetate?
The IUPAC name of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(3-nitropyrazol-1-yl)acetate (CID 19291877) is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(3-nitropyrazol-1-yl)acetate.
What is the SMILES notation for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(3-nitropyrazol-1-yl)acetate?
The canonical SMILES for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(3-nitropyrazol-1-yl)acetate is N/C(=N\OC(=O)Cn1ccc([N+](=O)[O-])n1)c1ccc(F)cc1.
What is the InChIKey of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(3-nitropyrazol-1-yl)acetate?
The InChIKey is JAONBJLDJPQQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN5O4/c13-9-3-1-8(2-4-9)12(14)16-22-11(19)7-17-6-5-10(15-17)18(20)21/h1-6H,7H2,(H2,14,16).
What are the key properties of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(3-nitropyrazol-1-yl)acetate?
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(3-nitropyrazol-1-yl)acetate has a molecular weight of 307.24 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(3-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 19291877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).