2-[3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]propanal

C20H16F4N2O2 — CID 174592121

IUPAC2-[3-fluoro-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)c(F)c1
InChIInChI=1S/C20H16F4N2O2/c1-12(10-27)14-4-7-18(17(21)8-14)28-11-15-9-25-26-19(15)13-2-5-16(6-3-13)20(22,23)24/h2-10,12H,11H2,1H3,(H,25,26)
InChIKeyULUPKKAOTWWUPG-UHFFFAOYSA-N
MW392.35 g/mol
LogP5.12
Rot. Bonds6

About 2-[3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]propanal

2-[3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]propanal (PubChem CID 174592121) has the molecular formula C20H16F4N2O2 and a molecular weight of 392.35 g/mol. Its IUPAC name is 2-[3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]propanal.

Molecular Properties

Compound Name2-[3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]propanal
PubChem CID174592121
Molecular FormulaC20H16F4N2O2
Molecular Weight392.35 g/mol
Exact Mass392.11
IUPAC Name2-[3-fluoro-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)c(F)c1
InChIInChI=1S/C20H16F4N2O2/c1-12(10-27)14-4-7-18(17(21)8-14)28-11-15-9-25-26-19(15)13-2-5-16(6-3-13)20(22,23)24/h2-10,12H,11H2,1H3,(H,25,26)
InChIKeyULUPKKAOTWWUPG-UHFFFAOYSA-N
XLogP5.12
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.35
LogP ≤ 55.12
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-[3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]propanal?
The IUPAC name of 2-[3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]propanal (CID 174592121) is 2-[3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]propanal.
What is the SMILES notation for 2-[3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]propanal?
The canonical SMILES for 2-[3-fluoro-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)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]propanal?
The InChIKey is ULUPKKAOTWWUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N2O2/c1-12(10-27)14-4-7-18(17(21)8-14)28-11-15-9-25-26-19(15)13-2-5-16(6-3-13)20(22,23)24/h2-10,12H,11H2,1H3,(H,25,26).
What are the key properties of 2-[3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]propanal?
2-[3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]propanal has a molecular weight of 392.35 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]propanal is sourced from PubChem (CID 174592121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).