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

C19H16ClF3N2O2 — CID 3112699

IUPAC1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1N=C(C(F)(F)F)CC1(O)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClF3N2O2/c20-15-9-7-14(8-10-15)18(27)12-16(19(21,22)23)24-25(18)17(26)11-6-13-4-2-1-3-5-13/h1-5,7-10,27H,6,11-12H2
InChIKeyKEIMJJTWSLMEAT-UHFFFAOYSA-N
MW396.80 g/mol
LogP4.27
Rot. Bonds4

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

1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one (PubChem CID 3112699) has the molecular formula C19H16ClF3N2O2 and a molecular weight of 396.80 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
PubChem CID3112699
Molecular FormulaC19H16ClF3N2O2
Molecular Weight396.80 g/mol
Exact Mass396.09
IUPAC Name1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1N=C(C(F)(F)F)CC1(O)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClF3N2O2/c20-15-9-7-14(8-10-15)18(27)12-16(19(21,22)23)24-25(18)17(26)11-6-13-4-2-1-3-5-13/h1-5,7-10,27H,6,11-12H2
InChIKeyKEIMJJTWSLMEAT-UHFFFAOYSA-N
XLogP4.27
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 ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one (CID 3112699) is 1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1N=C(C(F)(F)F)CC1(O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one?
The InChIKey is KEIMJJTWSLMEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O2/c20-15-9-7-14(8-10-15)18(27)12-16(19(21,22)23)24-25(18)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-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one?
1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one has a molecular weight of 396.80 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 3112699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).