2-bromo-N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]benzamide

C21H20BrFN4O2 — CID 135687637

IUPAC2-bromo-N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]benzamide
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/NC(=O)c1ccccc1Br
InChIInChI=1S/C21H20BrFN4O2/c1-3-6-18-19(21(29)27(26-18)15-11-9-14(23)10-12-15)13(2)24-25-20(28)16-7-4-5-8-17(16)22/h4-5,7-12,26H,3,6H2,1-2H3,(H,25,28)/b24-13+
InChIKeyVVUVXIAGGMXCQG-ZMOGYAJESA-N
MW459.32 g/mol
LogP4.17
Rot. Bonds6

About 2-bromo-N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]benzamide

2-bromo-N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]benzamide (PubChem CID 135687637) has the molecular formula C21H20BrFN4O2 and a molecular weight of 459.32 g/mol. Its IUPAC name is 2-bromo-N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]benzamide
PubChem CID135687637
Molecular FormulaC21H20BrFN4O2
Molecular Weight459.32 g/mol
Exact Mass458.08
IUPAC Name2-bromo-N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]benzamide
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/NC(=O)c1ccccc1Br
InChIInChI=1S/C21H20BrFN4O2/c1-3-6-18-19(21(29)27(26-18)15-11-9-14(23)10-12-15)13(2)24-25-20(28)16-7-4-5-8-17(16)22/h4-5,7-12,26H,3,6H2,1-2H3,(H,25,28)/b24-13+
InChIKeyVVUVXIAGGMXCQG-ZMOGYAJESA-N
XLogP4.17
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.32
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-bromo-N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]benzamide (CID 135687637) is 2-bromo-N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]benzamide is CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/NC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]benzamide?
The InChIKey is VVUVXIAGGMXCQG-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H20BrFN4O2/c1-3-6-18-19(21(29)27(26-18)15-11-9-14(23)10-12-15)13(2)24-25-20(28)16-7-4-5-8-17(16)22/h4-5,7-12,26H,3,6H2,1-2H3,(H,25,28)/b24-13+.
What are the key properties of 2-bromo-N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]benzamide?
2-bromo-N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]benzamide has a molecular weight of 459.32 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]benzamide is sourced from PubChem (CID 135687637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).