5-bromo-1-methyl-3-(2,3,4-trifluorophenyl)pyrazole-4-carbaldehyde

C11H6BrF3N2O — CID 87405001

IUPAC5-bromo-1-methyl-3-(2,3,4-trifluorophenyl)pyrazole-4-carbaldehyde
SMILESCn1nc(-c2ccc(F)c(F)c2F)c(C=O)c1Br
InChIInChI=1S/C11H6BrF3N2O/c1-17-11(12)6(4-18)10(16-17)5-2-3-7(13)9(15)8(5)14/h2-4H,1H3
InChIKeyBVOWRKCAYWBZDF-UHFFFAOYSA-N
MW319.08 g/mol
LogP3.08
Rot. Bonds2

About 5-bromo-1-methyl-3-(2,3,4-trifluorophenyl)pyrazole-4-carbaldehyde

5-bromo-1-methyl-3-(2,3,4-trifluorophenyl)pyrazole-4-carbaldehyde (PubChem CID 87405001) has the molecular formula C11H6BrF3N2O and a molecular weight of 319.08 g/mol. Its IUPAC name is 5-bromo-1-methyl-3-(2,3,4-trifluorophenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-bromo-1-methyl-3-(2,3,4-trifluorophenyl)pyrazole-4-carbaldehyde
PubChem CID87405001
Molecular FormulaC11H6BrF3N2O
Molecular Weight319.08 g/mol
Exact Mass317.96
IUPAC Name5-bromo-1-methyl-3-(2,3,4-trifluorophenyl)pyrazole-4-carbaldehyde
SMILESCn1nc(-c2ccc(F)c(F)c2F)c(C=O)c1Br
InChIInChI=1S/C11H6BrF3N2O/c1-17-11(12)6(4-18)10(16-17)5-2-3-7(13)9(15)8(5)14/h2-4H,1H3
InChIKeyBVOWRKCAYWBZDF-UHFFFAOYSA-N
XLogP3.08
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.08
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-phenyl-1H-pyrazole-4-carbaldehyde
CID 603947
5-(4-fluorophenyl)-1-methyl-1H-pyrazole-4-carbaldehyde
CID 23157484
3-(4-fluorophenyl)-1-methyl-1H-pyrazole-4-carbaldehyde
CID 28065299
3-Amino-5-(4-fluorophenyl)-1-methyl-1H-pyrazole-4-carboxaldehyde
CID 14176102
3-(2-Fluorophenyl)-1-methylpyrazole-4-carbaldehyde
CID 43141307
3-(3-fluorophenyl)-1-methyl-1H-pyrazole-4-carbaldehyde
CID 43141312
1-Methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
CID 43324277
1-Ethyl-5-(4-fluorophenyl)-1h-pyrazole-4-carbaldehyde
CID 45095303
1-Methyl-5-(4-(trifluoromethyl)phenyl)-1h-pyrazole-4-carbaldehyde
CID 54775376
1-Tert-butyl-5-(2,4,5-trifluorophenyl)-1h-pyrazole-4-carbaldehyde
CID 58140222
3-[4-Bromo-5-(4-fluorophenyl)-3-methyl-1H-pyrazol-1-yl]propanal
CID 59281434
3-(3,5-Difluorophenyl)-1-methylpyrazole-4-carbaldehyde
CID 80199094

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-3-(2,3,4-trifluorophenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-bromo-1-methyl-3-(2,3,4-trifluorophenyl)pyrazole-4-carbaldehyde (CID 87405001) is 5-bromo-1-methyl-3-(2,3,4-trifluorophenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-bromo-1-methyl-3-(2,3,4-trifluorophenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-bromo-1-methyl-3-(2,3,4-trifluorophenyl)pyrazole-4-carbaldehyde is Cn1nc(-c2ccc(F)c(F)c2F)c(C=O)c1Br.
What is the InChIKey of 5-bromo-1-methyl-3-(2,3,4-trifluorophenyl)pyrazole-4-carbaldehyde?
The InChIKey is BVOWRKCAYWBZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF3N2O/c1-17-11(12)6(4-18)10(16-17)5-2-3-7(13)9(15)8(5)14/h2-4H,1H3.
What are the key properties of 5-bromo-1-methyl-3-(2,3,4-trifluorophenyl)pyrazole-4-carbaldehyde?
5-bromo-1-methyl-3-(2,3,4-trifluorophenyl)pyrazole-4-carbaldehyde has a molecular weight of 319.08 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-3-(2,3,4-trifluorophenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 87405001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).