1-[2-hydroxy-4-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one

C21H20F3N3O2 — CID 68722762

IUPAC1-[2-hydroxy-4-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(NCc2cn[nH]c2-c2cccc(C(F)(F)F)c2)cc1O
InChIInChI=1S/C21H20F3N3O2/c1-2-4-18(28)17-8-7-16(10-19(17)29)25-11-14-12-26-27-20(14)13-5-3-6-15(9-13)21(22,23)24/h3,5-10,12,25,29H,2,4,11H2,1H3,(H,26,27)
InChIKeyPFZIVQSAUYASDU-UHFFFAOYSA-N
MW403.40 g/mol
LogP5.40
Rot. Bonds7

About 1-[2-hydroxy-4-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one

1-[2-hydroxy-4-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one (PubChem CID 68722762) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 1-[2-hydroxy-4-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one.

Molecular Properties

Compound Name1-[2-hydroxy-4-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one
PubChem CID68722762
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name1-[2-hydroxy-4-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(NCc2cn[nH]c2-c2cccc(C(F)(F)F)c2)cc1O
InChIInChI=1S/C21H20F3N3O2/c1-2-4-18(28)17-8-7-16(10-19(17)29)25-11-14-12-26-27-20(14)13-5-3-6-15(9-13)21(22,23)24/h3,5-10,12,25,29H,2,4,11H2,1H3,(H,26,27)
InChIKeyPFZIVQSAUYASDU-UHFFFAOYSA-N
XLogP5.40
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.40
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one?
The IUPAC name of 1-[2-hydroxy-4-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one (CID 68722762) is 1-[2-hydroxy-4-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one.
What is the SMILES notation for 1-[2-hydroxy-4-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one?
The canonical SMILES for 1-[2-hydroxy-4-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one is CCCC(=O)c1ccc(NCc2cn[nH]c2-c2cccc(C(F)(F)F)c2)cc1O.
What is the InChIKey of 1-[2-hydroxy-4-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one?
The InChIKey is PFZIVQSAUYASDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-2-4-18(28)17-8-7-16(10-19(17)29)25-11-14-12-26-27-20(14)13-5-3-6-15(9-13)21(22,23)24/h3,5-10,12,25,29H,2,4,11H2,1H3,(H,26,27).
What are the key properties of 1-[2-hydroxy-4-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one?
1-[2-hydroxy-4-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one has a molecular weight of 403.40 g/mol, XLogP of 5.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one is sourced from PubChem (CID 68722762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).