[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-(dimethylamino)phenyl]methanone

C19H17ClF3N3O2 — CID 2916789

IUPAC[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-(dimethylamino)phenyl]methanone
SMILESCN(C)c1ccc(C(=O)N2N=C(c3ccc(Cl)cc3)CC2(O)C(F)(F)F)cc1
InChIInChI=1S/C19H17ClF3N3O2/c1-25(2)15-9-5-13(6-10-15)17(27)26-18(28,19(21,22)23)11-16(24-26)12-3-7-14(20)8-4-12/h3-10,28H,11H2,1-2H3
InChIKeyVIOMOQZQHMDZEF-UHFFFAOYSA-N
MW411.81 g/mol
LogP3.91
Rot. Bonds3

About [3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-(dimethylamino)phenyl]methanone

[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-(dimethylamino)phenyl]methanone (PubChem CID 2916789) has the molecular formula C19H17ClF3N3O2 and a molecular weight of 411.81 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-(dimethylamino)phenyl]methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-(dimethylamino)phenyl]methanone
PubChem CID2916789
Molecular FormulaC19H17ClF3N3O2
Molecular Weight411.81 g/mol
Exact Mass411.10
IUPAC Name[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-(dimethylamino)phenyl]methanone
SMILESCN(C)c1ccc(C(=O)N2N=C(c3ccc(Cl)cc3)CC2(O)C(F)(F)F)cc1
InChIInChI=1S/C19H17ClF3N3O2/c1-25(2)15-9-5-13(6-10-15)17(27)26-18(28,19(21,22)23)11-16(24-26)12-3-7-14(20)8-4-12/h3-10,28H,11H2,1-2H3
InChIKeyVIOMOQZQHMDZEF-UHFFFAOYSA-N
XLogP3.91
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.81
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-(dimethylamino)phenyl]methanone?
The IUPAC name of [3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-(dimethylamino)phenyl]methanone (CID 2916789) is [3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-(dimethylamino)phenyl]methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-(dimethylamino)phenyl]methanone?
The canonical SMILES for [3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-(dimethylamino)phenyl]methanone is CN(C)c1ccc(C(=O)N2N=C(c3ccc(Cl)cc3)CC2(O)C(F)(F)F)cc1.
What is the InChIKey of [3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-(dimethylamino)phenyl]methanone?
The InChIKey is VIOMOQZQHMDZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O2/c1-25(2)15-9-5-13(6-10-15)17(27)26-18(28,19(21,22)23)11-16(24-26)12-3-7-14(20)8-4-12/h3-10,28H,11H2,1-2H3.
What are the key properties of [3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-(dimethylamino)phenyl]methanone?
[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-(dimethylamino)phenyl]methanone has a molecular weight of 411.81 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-(dimethylamino)phenyl]methanone is sourced from PubChem (CID 2916789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).