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

C12H8ClF3N2O — CID 2323118

IUPAC5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1C=O
InChIInChI=1S/C12H8ClF3N2O/c1-7-10(6-19)11(13)18(17-7)9-4-2-3-8(5-9)12(14,15)16/h2-6H,1H3
InChIKeyQVDGMJYLEVIDOK-UHFFFAOYSA-N
MW288.66 g/mol
LogP3.67
Rot. Bonds2

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

5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde (PubChem CID 2323118) has the molecular formula C12H8ClF3N2O and a molecular weight of 288.66 g/mol. Its IUPAC name is 5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
PubChem CID2323118
Molecular FormulaC12H8ClF3N2O
Molecular Weight288.66 g/mol
Exact Mass288.03
IUPAC Name5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1C=O
InChIInChI=1S/C12H8ClF3N2O/c1-7-10(6-19)11(13)18(17-7)9-4-2-3-8(5-9)12(14,15)16/h2-6H,1H3
InChIKeyQVDGMJYLEVIDOK-UHFFFAOYSA-N
XLogP3.67
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.66
LogP ≤ 53.67
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

1H-Pyrazole-4-carboxaldehyde, 3,5-dimethyl-1-phenyl-
CID 89179
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-1H-pyrazole-4-carbaldehyde
CID 2113977
5-chloro-3-methyl-1-(4-methylphenyl)-1H-pyrazole-4-carbaldehyde
CID 712938
5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 613027
5-chloro-1-phenyl-3-(propan-2-yl)-1H-pyrazole-4-carbaldehyde
CID 15145035
5-chloro-3-methyl-N-(3-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 3132709
5-Chloro-1-(4-chlorophenyl)-3-methyl-1H-pyrazole-4-carboxaldehyde
CID 2318104
5-chloro-1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 1479052
3-tert-butyl-5-chloro-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 15163316
5-chloro-N-(3,4-dimethylphenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 3461931
5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 53248948
5-chloro-1-methyl-3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxamide
CID 2780329

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde (CID 2323118) is 5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde is Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1C=O.
What is the InChIKey of 5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
The InChIKey is QVDGMJYLEVIDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O/c1-7-10(6-19)11(13)18(17-7)9-4-2-3-8(5-9)12(14,15)16/h2-6H,1H3.
What are the key properties of 5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde has a molecular weight of 288.66 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 2323118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).