1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one

C19H16ClF3N2O2 — CID 2884538

IUPAC1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F
InChIInChI=1S/C19H16ClF3N2O2/c20-15-9-7-14(8-10-15)16-12-18(27,19(21,22)23)25(24-16)17(26)11-6-13-4-2-1-3-5-13/h1-5,7-10,27H,6,11-12H2
InChIKeyMDSZBVQDBJHUPH-UHFFFAOYSA-N
MW396.80 g/mol
LogP4.16
Rot. Bonds4

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

1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one (PubChem CID 2884538) has the molecular formula C19H16ClF3N2O2 and a molecular weight of 396.80 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
PubChem CID2884538
Molecular FormulaC19H16ClF3N2O2
Molecular Weight396.80 g/mol
Exact Mass396.09
IUPAC Name1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F
InChIInChI=1S/C19H16ClF3N2O2/c20-15-9-7-14(8-10-15)16-12-18(27,19(21,22)23)25(24-16)17(26)11-6-13-4-2-1-3-5-13/h1-5,7-10,27H,6,11-12H2
InChIKeyMDSZBVQDBJHUPH-UHFFFAOYSA-N
XLogP4.16
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.80
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-Chloro-phenyl)-[3-(4-chloro-phenyl)-5-hydroxy-5-methyl-4,5-dihydro-pyrazol-1-yl]-methanone
CID 3100400
3-(4-chlorophenyl)-1-(cyclopropylcarbonyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4577003
3-(4-chlorophenyl)-1-(3-methylbenzoyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2884403
1-(3-chlorobenzoyl)-3-(4-chlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2884513
(4-chlorophenyl)[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 3753867
1-(3-Chlorobenzoyl)-3-cyclohexyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 587294
1-[3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 3760897
(4-chlorophenyl)-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2858796
3-phenyl-1-(phenylacetyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2869207
(2-chlorophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2869353
(4-chlorophenyl)-[3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2881876
3-(4-chlorophenyl)-1-(phenylacetyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2884596

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one (CID 2884538) is 1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F.
What is the InChIKey of 1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one?
The InChIKey is MDSZBVQDBJHUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O2/c20-15-9-7-14(8-10-15)16-12-18(27,19(21,22)23)25(24-16)17(26)11-6-13-4-2-1-3-5-13/h1-5,7-10,27H,6,11-12H2.
What are the key properties of 1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one?
1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one has a molecular weight of 396.80 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 2884538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).