N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

C23H23BrFN5O5 — CID 4061774

IUPACN-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCCOc1cc(C=NNC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C23H23BrFN5O5/c1-4-34-20-10-17(9-19(24)23(20)35-13-16-5-7-18(25)8-6-16)11-26-27-21(31)12-29-15(3)22(30(32)33)14(2)28-29/h5-11H,4,12-13H2,1-3H3,(H,27,31)
InChIKeyPDZYUMVJUXZFMO-UHFFFAOYSA-N
MW548.37 g/mol
LogP4.44
Rot. Bonds10

About N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 4061774) has the molecular formula C23H23BrFN5O5 and a molecular weight of 548.37 g/mol. Its IUPAC name is N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
PubChem CID4061774
Molecular FormulaC23H23BrFN5O5
Molecular Weight548.37 g/mol
Exact Mass547.09
IUPAC NameN-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCCOc1cc(C=NNC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C23H23BrFN5O5/c1-4-34-20-10-17(9-19(24)23(20)35-13-16-5-7-18(25)8-6-16)11-26-27-21(31)12-29-15(3)22(30(32)33)14(2)28-29/h5-11H,4,12-13H2,1-3H3,(H,27,31)
InChIKeyPDZYUMVJUXZFMO-UHFFFAOYSA-N
XLogP4.44
TPSA120.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.37
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 4061774) is N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is CCOc1cc(C=NNC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc(Br)c1OCc1ccc(F)cc1.
What is the InChIKey of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is PDZYUMVJUXZFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrFN5O5/c1-4-34-20-10-17(9-19(24)23(20)35-13-16-5-7-18(25)8-6-16)11-26-27-21(31)12-29-15(3)22(30(32)33)14(2)28-29/h5-11H,4,12-13H2,1-3H3,(H,27,31).
What are the key properties of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 548.37 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 4061774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).