(4S)-4-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one

C17H11Cl2F3N2O2 — CID 7056172

IUPAC(4S)-4-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one
SMILESO=C1[C@H]([C@@H](O)c2ccc(Cl)cc2Cl)C(C(F)(F)F)=NN1c1ccccc1
InChIInChI=1S/C17H11Cl2F3N2O2/c18-9-6-7-11(12(19)8-9)14(25)13-15(17(20,21)22)23-24(16(13)26)10-4-2-1-3-5-10/h1-8,13-14,25H/t13-,14+/m1/s1
InChIKeyQWZJUFPQEBQGRT-KGLIPLIRSA-N
MW403.19 g/mol
LogP4.61
Rot. Bonds3

About (4S)-4-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one

(4S)-4-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one (PubChem CID 7056172) has the molecular formula C17H11Cl2F3N2O2 and a molecular weight of 403.19 g/mol. Its IUPAC name is (4S)-4-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4S)-4-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one
PubChem CID7056172
Molecular FormulaC17H11Cl2F3N2O2
Molecular Weight403.19 g/mol
Exact Mass402.01
IUPAC Name(4S)-4-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one
SMILESO=C1[C@H]([C@@H](O)c2ccc(Cl)cc2Cl)C(C(F)(F)F)=NN1c1ccccc1
InChIInChI=1S/C17H11Cl2F3N2O2/c18-9-6-7-11(12(19)8-9)14(25)13-15(17(20,21)22)23-24(16(13)26)10-4-2-1-3-5-10/h1-8,13-14,25H/t13-,14+/m1/s1
InChIKeyQWZJUFPQEBQGRT-KGLIPLIRSA-N
XLogP4.61
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.19
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one?
The IUPAC name of (4S)-4-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one (CID 7056172) is (4S)-4-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one.
What is the SMILES notation for (4S)-4-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one?
The canonical SMILES for (4S)-4-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one is O=C1[C@H]([C@@H](O)c2ccc(Cl)cc2Cl)C(C(F)(F)F)=NN1c1ccccc1.
What is the InChIKey of (4S)-4-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one?
The InChIKey is QWZJUFPQEBQGRT-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H11Cl2F3N2O2/c18-9-6-7-11(12(19)8-9)14(25)13-15(17(20,21)22)23-24(16(13)26)10-4-2-1-3-5-10/h1-8,13-14,25H/t13-,14+/m1/s1.
What are the key properties of (4S)-4-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one?
(4S)-4-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one has a molecular weight of 403.19 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one is sourced from PubChem (CID 7056172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).