[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-[(4-nitropyrazol-1-yl)methyl]benzoate

C18H14FN5O4 — CID 19290239

IUPAC[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-[(4-nitropyrazol-1-yl)methyl]benzoate
SMILESN/C(=N\OC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H14FN5O4/c19-15-7-5-13(6-8-15)17(20)22-28-18(25)14-3-1-12(2-4-14)10-23-11-16(9-21-23)24(26)27/h1-9,11H,10H2,(H2,20,22)
InChIKeyMJLJXSLLVCQJNM-UHFFFAOYSA-N
MW383.34 g/mol
LogP2.46
Rot. Bonds6

About [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-[(4-nitropyrazol-1-yl)methyl]benzoate

[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-[(4-nitropyrazol-1-yl)methyl]benzoate (PubChem CID 19290239) has the molecular formula C18H14FN5O4 and a molecular weight of 383.34 g/mol. Its IUPAC name is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-[(4-nitropyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-[(4-nitropyrazol-1-yl)methyl]benzoate
PubChem CID19290239
Molecular FormulaC18H14FN5O4
Molecular Weight383.34 g/mol
Exact Mass383.10
IUPAC Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-[(4-nitropyrazol-1-yl)methyl]benzoate
SMILESN/C(=N\OC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H14FN5O4/c19-15-7-5-13(6-8-15)17(20)22-28-18(25)14-3-1-12(2-4-14)10-23-11-16(9-21-23)24(26)27/h1-9,11H,10H2,(H2,20,22)
InChIKeyMJLJXSLLVCQJNM-UHFFFAOYSA-N
XLogP2.46
TPSA125.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 52.46
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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Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-[(4-nitropyrazol-1-yl)methyl]benzoate?
The IUPAC name of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-[(4-nitropyrazol-1-yl)methyl]benzoate (CID 19290239) is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-[(4-nitropyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-[(4-nitropyrazol-1-yl)methyl]benzoate?
The canonical SMILES for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-[(4-nitropyrazol-1-yl)methyl]benzoate is N/C(=N\OC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1)c1ccc(F)cc1.
What is the InChIKey of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-[(4-nitropyrazol-1-yl)methyl]benzoate?
The InChIKey is MJLJXSLLVCQJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O4/c19-15-7-5-13(6-8-15)17(20)22-28-18(25)14-3-1-12(2-4-14)10-23-11-16(9-21-23)24(26)27/h1-9,11H,10H2,(H2,20,22).
What are the key properties of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-[(4-nitropyrazol-1-yl)methyl]benzoate?
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-[(4-nitropyrazol-1-yl)methyl]benzoate has a molecular weight of 383.34 g/mol, XLogP of 2.46, 6 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] 4-[(4-nitropyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 19290239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).