4-(1,5-dimethylpyrazol-4-yl)-4-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]butan-2-one

C24H25F3N2O3 — CID 155466405

IUPAC4-(1,5-dimethylpyrazol-4-yl)-4-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]butan-2-one
SMILESCOc1cc(C(CC(C)=O)c2cnn(C)c2C)ccc1OCc1ccccc1C(F)(F)F
InChIInChI=1S/C24H25F3N2O3/c1-15(30)11-19(20-13-28-29(3)16(20)2)17-9-10-22(23(12-17)31-4)32-14-18-7-5-6-8-21(18)24(25,26)27/h5-10,12-13,19H,11,14H2,1-4H3
InChIKeyHRYVCZWVNAYTPU-UHFFFAOYSA-N
MW446.47 g/mol
LogP5.45
Rot. Bonds8

About 4-(1,5-dimethylpyrazol-4-yl)-4-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]butan-2-one

4-(1,5-dimethylpyrazol-4-yl)-4-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]butan-2-one (PubChem CID 155466405) has the molecular formula C24H25F3N2O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is 4-(1,5-dimethylpyrazol-4-yl)-4-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]butan-2-one.

Molecular Properties

Compound Name4-(1,5-dimethylpyrazol-4-yl)-4-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]butan-2-one
PubChem CID155466405
Molecular FormulaC24H25F3N2O3
Molecular Weight446.47 g/mol
Exact Mass446.18
IUPAC Name4-(1,5-dimethylpyrazol-4-yl)-4-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]butan-2-one
SMILESCOc1cc(C(CC(C)=O)c2cnn(C)c2C)ccc1OCc1ccccc1C(F)(F)F
InChIInChI=1S/C24H25F3N2O3/c1-15(30)11-19(20-13-28-29(3)16(20)2)17-9-10-22(23(12-17)31-4)32-14-18-7-5-6-8-21(18)24(25,26)27/h5-10,12-13,19H,11,14H2,1-4H3
InChIKeyHRYVCZWVNAYTPU-UHFFFAOYSA-N
XLogP5.45
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,5-dimethylpyrazol-4-yl)-4-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]butan-2-one?
The IUPAC name of 4-(1,5-dimethylpyrazol-4-yl)-4-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]butan-2-one (CID 155466405) is 4-(1,5-dimethylpyrazol-4-yl)-4-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]butan-2-one.
What is the SMILES notation for 4-(1,5-dimethylpyrazol-4-yl)-4-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]butan-2-one?
The canonical SMILES for 4-(1,5-dimethylpyrazol-4-yl)-4-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]butan-2-one is COc1cc(C(CC(C)=O)c2cnn(C)c2C)ccc1OCc1ccccc1C(F)(F)F.
What is the InChIKey of 4-(1,5-dimethylpyrazol-4-yl)-4-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]butan-2-one?
The InChIKey is HRYVCZWVNAYTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O3/c1-15(30)11-19(20-13-28-29(3)16(20)2)17-9-10-22(23(12-17)31-4)32-14-18-7-5-6-8-21(18)24(25,26)27/h5-10,12-13,19H,11,14H2,1-4H3.
What are the key properties of 4-(1,5-dimethylpyrazol-4-yl)-4-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]butan-2-one?
4-(1,5-dimethylpyrazol-4-yl)-4-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]butan-2-one has a molecular weight of 446.47 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,5-dimethylpyrazol-4-yl)-4-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]butan-2-one is sourced from PubChem (CID 155466405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).