5-bromo-3-(4-fluorophenyl)-1-(4-nitrophenyl)pyrazole-4-carbaldehyde

C16H9BrFN3O3 — CID 87405743

IUPAC5-bromo-3-(4-fluorophenyl)-1-(4-nitrophenyl)pyrazole-4-carbaldehyde
SMILESO=Cc1c(-c2ccc(F)cc2)nn(-c2ccc([N+](=O)[O-])cc2)c1Br
InChIInChI=1S/C16H9BrFN3O3/c17-16-14(9-22)15(10-1-3-11(18)4-2-10)19-20(16)12-5-7-13(8-6-12)21(23)24/h1-9H
InChIKeyBXMKQTUPMRTJDY-UHFFFAOYSA-N
MW390.17 g/mol
LogP4.16
Rot. Bonds4

About 5-bromo-3-(4-fluorophenyl)-1-(4-nitrophenyl)pyrazole-4-carbaldehyde

5-bromo-3-(4-fluorophenyl)-1-(4-nitrophenyl)pyrazole-4-carbaldehyde (PubChem CID 87405743) has the molecular formula C16H9BrFN3O3 and a molecular weight of 390.17 g/mol. Its IUPAC name is 5-bromo-3-(4-fluorophenyl)-1-(4-nitrophenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-bromo-3-(4-fluorophenyl)-1-(4-nitrophenyl)pyrazole-4-carbaldehyde
PubChem CID87405743
Molecular FormulaC16H9BrFN3O3
Molecular Weight390.17 g/mol
Exact Mass388.98
IUPAC Name5-bromo-3-(4-fluorophenyl)-1-(4-nitrophenyl)pyrazole-4-carbaldehyde
SMILESO=Cc1c(-c2ccc(F)cc2)nn(-c2ccc([N+](=O)[O-])cc2)c1Br
InChIInChI=1S/C16H9BrFN3O3/c17-16-14(9-22)15(10-1-3-11(18)4-2-10)19-20(16)12-5-7-13(8-6-12)21(23)24/h1-9H
InChIKeyBXMKQTUPMRTJDY-UHFFFAOYSA-N
XLogP4.16
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.17
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-1-(2-fluorophenyl)-3-(4-fluorophenyl)pyrazole-4-carbaldehyde
CID 87406174
5-bromo-3-(2,3-difluorophenyl)-1-(4-fluorophenyl)pyrazole-4-carbaldehyde
CID 87405510
1-(4-fluorophenyl)-5-methyl-3-phenylpyrazole-4-carbaldehyde
CID 72545568
1-(4-fluorophenyl)-6-methoxy-3-(4-nitrophenyl)pyrazolo[4,3-c]quinoline
CID 46251410
5-bromo-3-(4-fluorophenyl)-1H-pyrazole-4-carbaldehyde
CID 83913544
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
2,3,5,6-tetrafluoro-4-(4-nitrophenyl)benzaldehyde
CID 102030733
1-(4-nitrophenyl)-3,4,5-triphenylpyrazole
CID 59515058
5-methyl-3-(4-nitrophenyl)-1-phenylpyrazol-4-ol
CID 15026182
5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(4-nitrophenyl)triazol-4-amine
CID 10872235
4-[4-(4-nitrophenoxy)phenyl]-2-(4-nitrophenyl)phthalazin-1-one
CID 71358092
5-chloro-1-(4-nitrophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde
CID 43145564

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(4-fluorophenyl)-1-(4-nitrophenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-bromo-3-(4-fluorophenyl)-1-(4-nitrophenyl)pyrazole-4-carbaldehyde (CID 87405743) is 5-bromo-3-(4-fluorophenyl)-1-(4-nitrophenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-bromo-3-(4-fluorophenyl)-1-(4-nitrophenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-bromo-3-(4-fluorophenyl)-1-(4-nitrophenyl)pyrazole-4-carbaldehyde is O=Cc1c(-c2ccc(F)cc2)nn(-c2ccc([N+](=O)[O-])cc2)c1Br.
What is the InChIKey of 5-bromo-3-(4-fluorophenyl)-1-(4-nitrophenyl)pyrazole-4-carbaldehyde?
The InChIKey is BXMKQTUPMRTJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrFN3O3/c17-16-14(9-22)15(10-1-3-11(18)4-2-10)19-20(16)12-5-7-13(8-6-12)21(23)24/h1-9H.
What are the key properties of 5-bromo-3-(4-fluorophenyl)-1-(4-nitrophenyl)pyrazole-4-carbaldehyde?
5-bromo-3-(4-fluorophenyl)-1-(4-nitrophenyl)pyrazole-4-carbaldehyde has a molecular weight of 390.17 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(4-fluorophenyl)-1-(4-nitrophenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 87405743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).