2-[4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]propanal

C20H17F3N2O2 — CID 174606934

IUPAC2-[4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]propanal
SMILESCC(C=O)c1ccc(OCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H17F3N2O2/c1-13(11-26)14-4-8-18(9-5-14)27-12-16-10-24-25-19(16)15-2-6-17(7-3-15)20(21,22)23/h2-11,13H,12H2,1H3,(H,24,25)
InChIKeyZHSRJIVLWUFHLA-UHFFFAOYSA-N
MW374.36 g/mol
LogP4.98
Rot. Bonds6

About 2-[4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]propanal

2-[4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]propanal (PubChem CID 174606934) has the molecular formula C20H17F3N2O2 and a molecular weight of 374.36 g/mol. Its IUPAC name is 2-[4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]propanal.

Molecular Properties

Compound Name2-[4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]propanal
PubChem CID174606934
Molecular FormulaC20H17F3N2O2
Molecular Weight374.36 g/mol
Exact Mass374.12
IUPAC Name2-[4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]propanal
SMILESCC(C=O)c1ccc(OCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H17F3N2O2/c1-13(11-26)14-4-8-18(9-5-14)27-12-16-10-24-25-19(16)15-2-6-17(7-3-15)20(21,22)23/h2-11,13H,12H2,1H3,(H,24,25)
InChIKeyZHSRJIVLWUFHLA-UHFFFAOYSA-N
XLogP4.98
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]propanal?
The IUPAC name of 2-[4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]propanal (CID 174606934) is 2-[4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]propanal.
What is the SMILES notation for 2-[4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]propanal?
The canonical SMILES for 2-[4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]propanal is CC(C=O)c1ccc(OCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]propanal?
The InChIKey is ZHSRJIVLWUFHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O2/c1-13(11-26)14-4-8-18(9-5-14)27-12-16-10-24-25-19(16)15-2-6-17(7-3-15)20(21,22)23/h2-11,13H,12H2,1H3,(H,24,25).
What are the key properties of 2-[4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]propanal?
2-[4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]propanal has a molecular weight of 374.36 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]propanal is sourced from PubChem (CID 174606934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).