N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide

C21H19BrFN5O4 — CID 46496631

IUPACN-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESCOc1ccc(/C=N/NC(=O)Cc2ccc(F)cc2)cc1Cn1nc([N+](=O)[O-])c(Br)c1C
InChIInChI=1S/C21H19BrFN5O4/c1-13-20(22)21(28(30)31)26-27(13)12-16-9-15(5-8-18(16)32-2)11-24-25-19(29)10-14-3-6-17(23)7-4-14/h3-9,11H,10,12H2,1-2H3,(H,25,29)/b24-11+
InChIKeyGQOALTTUWFXFAC-BHGWPJFGSA-N
MW504.32 g/mol
LogP3.75
Rot. Bonds8

About N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide

N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (PubChem CID 46496631) has the molecular formula C21H19BrFN5O4 and a molecular weight of 504.32 g/mol. Its IUPAC name is N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
PubChem CID46496631
Molecular FormulaC21H19BrFN5O4
Molecular Weight504.32 g/mol
Exact Mass503.06
IUPAC NameN-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESCOc1ccc(/C=N/NC(=O)Cc2ccc(F)cc2)cc1Cn1nc([N+](=O)[O-])c(Br)c1C
InChIInChI=1S/C21H19BrFN5O4/c1-13-20(22)21(28(30)31)26-27(13)12-16-9-15(5-8-18(16)32-2)11-24-25-19(29)10-14-3-6-17(23)7-4-14/h3-9,11H,10,12H2,1-2H3,(H,25,29)/b24-11+
InChIKeyGQOALTTUWFXFAC-BHGWPJFGSA-N
XLogP3.75
TPSA111.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.32
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (CID 46496631) is N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is COc1ccc(/C=N/NC(=O)Cc2ccc(F)cc2)cc1Cn1nc([N+](=O)[O-])c(Br)c1C.
What is the InChIKey of N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The InChIKey is GQOALTTUWFXFAC-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H19BrFN5O4/c1-13-20(22)21(28(30)31)26-27(13)12-16-9-15(5-8-18(16)32-2)11-24-25-19(29)10-14-3-6-17(23)7-4-14/h3-9,11H,10,12H2,1-2H3,(H,25,29)/b24-11+.
What are the key properties of N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide has a molecular weight of 504.32 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 46496631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).