1-[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one

C21H21F3N2O3 — CID 2916844

IUPAC1-[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
SMILESCOc1cccc(C2=NN(C(=O)CCCc3ccccc3)C(O)(C(F)(F)F)C2)c1
InChIInChI=1S/C21H21F3N2O3/c1-29-17-11-6-10-16(13-17)18-14-20(28,21(22,23)24)26(25-18)19(27)12-5-9-15-7-3-2-4-8-15/h2-4,6-8,10-11,13,28H,5,9,12,14H2,1H3
InChIKeyVJEHSGUGRKQYJY-UHFFFAOYSA-N
MW406.40 g/mol
LogP3.91
Rot. Bonds6

About 1-[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one

1-[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one (PubChem CID 2916844) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is 1-[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
PubChem CID2916844
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name1-[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
SMILESCOc1cccc(C2=NN(C(=O)CCCc3ccccc3)C(O)(C(F)(F)F)C2)c1
InChIInChI=1S/C21H21F3N2O3/c1-29-17-11-6-10-16(13-17)18-14-20(28,21(22,23)24)26(25-18)19(27)12-5-9-15-7-3-2-4-8-15/h2-4,6-8,10-11,13,28H,5,9,12,14H2,1H3
InChIKeyVJEHSGUGRKQYJY-UHFFFAOYSA-N
XLogP3.91
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one (CID 2916844) is 1-[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one is COc1cccc(C2=NN(C(=O)CCCc3ccccc3)C(O)(C(F)(F)F)C2)c1.
What is the InChIKey of 1-[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one?
The InChIKey is VJEHSGUGRKQYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c1-29-17-11-6-10-16(13-17)18-14-20(28,21(22,23)24)26(25-18)19(27)12-5-9-15-7-3-2-4-8-15/h2-4,6-8,10-11,13,28H,5,9,12,14H2,1H3.
What are the key properties of 1-[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one?
1-[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one has a molecular weight of 406.40 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 2916844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).