5-bromo-3-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde

C17H10BrF3N2O — CID 123551348

IUPAC5-bromo-3-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
SMILESO=Cc1c(-c2ccccc2)nn(-c2cccc(C(F)(F)F)c2)c1Br
InChIInChI=1S/C17H10BrF3N2O/c18-16-14(10-24)15(11-5-2-1-3-6-11)22-23(16)13-8-4-7-12(9-13)17(19,20)21/h1-10H
InChIKeyZSBKCSKDNDHZGJ-UHFFFAOYSA-N
MW395.18 g/mol
LogP5.13
Rot. Bonds3

About 5-bromo-3-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde

5-bromo-3-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde (PubChem CID 123551348) has the molecular formula C17H10BrF3N2O and a molecular weight of 395.18 g/mol. Its IUPAC name is 5-bromo-3-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-bromo-3-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
PubChem CID123551348
Molecular FormulaC17H10BrF3N2O
Molecular Weight395.18 g/mol
Exact Mass393.99
IUPAC Name5-bromo-3-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
SMILESO=Cc1c(-c2ccccc2)nn(-c2cccc(C(F)(F)F)c2)c1Br
InChIInChI=1S/C17H10BrF3N2O/c18-16-14(10-24)15(11-5-2-1-3-6-11)22-23(16)13-8-4-7-12(9-13)17(19,20)21/h1-10H
InChIKeyZSBKCSKDNDHZGJ-UHFFFAOYSA-N
XLogP5.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.18
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[3-(trifluoromethyl)phenyl]indazole
CID 21044944
5-chloro-1,3-diphenylpyrazole-4-carbaldehyde
CID 736659
5-bromo-3-(2,3-dichlorophenyl)-1-phenylpyrazole-4-carbaldehyde
CID 87406923
5-amino-3-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 129247785
5-chloro-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
CID 123543112
5-bromo-1-(3-chlorophenyl)-3-(2,3-difluorophenyl)pyrazole-4-carbaldehyde
CID 87406684
5-chloro-3-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
CID 62318818
3-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4983934
5-bromo-3-(2,3-dimethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde
CID 87404898
1-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-amine
CID 71287829
4-(3-bromophenyl)-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-amine
CID 100560928
2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde
CID 102201293

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
The IUPAC name of 5-bromo-3-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde (CID 123551348) is 5-bromo-3-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-bromo-3-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
The canonical SMILES for 5-bromo-3-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde is O=Cc1c(-c2ccccc2)nn(-c2cccc(C(F)(F)F)c2)c1Br.
What is the InChIKey of 5-bromo-3-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
The InChIKey is ZSBKCSKDNDHZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF3N2O/c18-16-14(10-24)15(11-5-2-1-3-6-11)22-23(16)13-8-4-7-12(9-13)17(19,20)21/h1-10H.
What are the key properties of 5-bromo-3-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
5-bromo-3-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde has a molecular weight of 395.18 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 123551348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).