2-chloro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzaldehyde

C11H6ClF3N2O — CID 86587610

IUPAC2-chloro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzaldehyde
SMILESO=Cc1ccc(-c2cn[nH]c2C(F)(F)F)cc1Cl
InChIInChI=1S/C11H6ClF3N2O/c12-9-3-6(1-2-7(9)5-18)8-4-16-17-10(8)11(13,14)15/h1-5H,(H,16,17)
InChIKeyTWWUUIBXKCTJMW-UHFFFAOYSA-N
MW274.63 g/mol
LogP3.56
Rot. Bonds2

About 2-chloro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzaldehyde

2-chloro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzaldehyde (PubChem CID 86587610) has the molecular formula C11H6ClF3N2O and a molecular weight of 274.63 g/mol. Its IUPAC name is 2-chloro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzaldehyde.

Molecular Properties

Compound Name2-chloro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzaldehyde
PubChem CID86587610
Molecular FormulaC11H6ClF3N2O
Molecular Weight274.63 g/mol
Exact Mass274.01
IUPAC Name2-chloro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzaldehyde
SMILESO=Cc1ccc(-c2cn[nH]c2C(F)(F)F)cc1Cl
InChIInChI=1S/C11H6ClF3N2O/c12-9-3-6(1-2-7(9)5-18)8-4-16-17-10(8)11(13,14)15/h1-5H,(H,16,17)
InChIKeyTWWUUIBXKCTJMW-UHFFFAOYSA-N
XLogP3.56
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.63
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzaldehyde?
The IUPAC name of 2-chloro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzaldehyde (CID 86587610) is 2-chloro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzaldehyde.
What is the SMILES notation for 2-chloro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzaldehyde?
The canonical SMILES for 2-chloro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzaldehyde is O=Cc1ccc(-c2cn[nH]c2C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzaldehyde?
The InChIKey is TWWUUIBXKCTJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3N2O/c12-9-3-6(1-2-7(9)5-18)8-4-16-17-10(8)11(13,14)15/h1-5H,(H,16,17).
What are the key properties of 2-chloro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzaldehyde?
2-chloro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzaldehyde has a molecular weight of 274.63 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzaldehyde is sourced from PubChem (CID 86587610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).