4-(5-methyl-1H-pyrazol-4-yl)-4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]butan-2-one

C22H21F3N2O2 — CID 155466381

IUPAC4-(5-methyl-1H-pyrazol-4-yl)-4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]butan-2-one
SMILESCC(=O)CC(c1ccc(OCc2ccccc2C(F)(F)F)cc1)c1cn[nH]c1C
InChIInChI=1S/C22H21F3N2O2/c1-14(28)11-19(20-12-26-27-15(20)2)16-7-9-18(10-8-16)29-13-17-5-3-4-6-21(17)22(23,24)25/h3-10,12,19H,11,13H2,1-2H3,(H,26,27)
InChIKeyNLVBBNMGPNDIAN-UHFFFAOYSA-N
MW402.42 g/mol
LogP5.43
Rot. Bonds7

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

4-(5-methyl-1H-pyrazol-4-yl)-4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]butan-2-one (PubChem CID 155466381) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 4-(5-methyl-1H-pyrazol-4-yl)-4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]butan-2-one.

Molecular Properties

Compound Name4-(5-methyl-1H-pyrazol-4-yl)-4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]butan-2-one
PubChem CID155466381
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name4-(5-methyl-1H-pyrazol-4-yl)-4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]butan-2-one
SMILESCC(=O)CC(c1ccc(OCc2ccccc2C(F)(F)F)cc1)c1cn[nH]c1C
InChIInChI=1S/C22H21F3N2O2/c1-14(28)11-19(20-12-26-27-15(20)2)16-7-9-18(10-8-16)29-13-17-5-3-4-6-21(17)22(23,24)25/h3-10,12,19H,11,13H2,1-2H3,(H,26,27)
InChIKeyNLVBBNMGPNDIAN-UHFFFAOYSA-N
XLogP5.43
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.42
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1H-pyrazol-4-yl)-4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]butan-2-one?
The IUPAC name of 4-(5-methyl-1H-pyrazol-4-yl)-4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]butan-2-one (CID 155466381) is 4-(5-methyl-1H-pyrazol-4-yl)-4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]butan-2-one.
What is the SMILES notation for 4-(5-methyl-1H-pyrazol-4-yl)-4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]butan-2-one?
The canonical SMILES for 4-(5-methyl-1H-pyrazol-4-yl)-4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]butan-2-one is CC(=O)CC(c1ccc(OCc2ccccc2C(F)(F)F)cc1)c1cn[nH]c1C.
What is the InChIKey of 4-(5-methyl-1H-pyrazol-4-yl)-4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]butan-2-one?
The InChIKey is NLVBBNMGPNDIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c1-14(28)11-19(20-12-26-27-15(20)2)16-7-9-18(10-8-16)29-13-17-5-3-4-6-21(17)22(23,24)25/h3-10,12,19H,11,13H2,1-2H3,(H,26,27).
What are the key properties of 4-(5-methyl-1H-pyrazol-4-yl)-4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]butan-2-one?
4-(5-methyl-1H-pyrazol-4-yl)-4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]butan-2-one has a molecular weight of 402.42 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1H-pyrazol-4-yl)-4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]butan-2-one is sourced from PubChem (CID 155466381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).