4-bromo-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-nitrobenzamide

C18H12BrF3N4O3 — CID 55520515

IUPAC4-bromo-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-nitrobenzamide
SMILESCc1cc(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)n(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H12BrF3N4O3/c1-10-7-16(23-17(27)11-5-6-14(19)15(8-11)26(28)29)25(24-10)13-4-2-3-12(9-13)18(20,21)22/h2-9H,1H3,(H,23,27)
InChIKeyQBYUIGGDVDXDPY-UHFFFAOYSA-N
MW469.22 g/mol
LogP5.12
Rot. Bonds4

About 4-bromo-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-nitrobenzamide

4-bromo-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-nitrobenzamide (PubChem CID 55520515) has the molecular formula C18H12BrF3N4O3 and a molecular weight of 469.22 g/mol. Its IUPAC name is 4-bromo-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-nitrobenzamide
PubChem CID55520515
Molecular FormulaC18H12BrF3N4O3
Molecular Weight469.22 g/mol
Exact Mass468.00
IUPAC Name4-bromo-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-nitrobenzamide
SMILESCc1cc(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)n(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H12BrF3N4O3/c1-10-7-16(23-17(27)11-5-6-14(19)15(8-11)26(28)29)25(24-10)13-4-2-3-12(9-13)18(20,21)22/h2-9H,1H3,(H,23,27)
InChIKeyQBYUIGGDVDXDPY-UHFFFAOYSA-N
XLogP5.12
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.22
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 4-bromo-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-nitrobenzamide (CID 55520515) is 4-bromo-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-nitrobenzamide is Cc1cc(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)n(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 4-bromo-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-nitrobenzamide?
The InChIKey is QBYUIGGDVDXDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF3N4O3/c1-10-7-16(23-17(27)11-5-6-14(19)15(8-11)26(28)29)25(24-10)13-4-2-3-12(9-13)18(20,21)22/h2-9H,1H3,(H,23,27).
What are the key properties of 4-bromo-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-nitrobenzamide?
4-bromo-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-nitrobenzamide has a molecular weight of 469.22 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 55520515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).