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

C19H18F3N3O2 — CID 7056168

IUPAC(4R)-4-[(R)-[4-(dimethylamino)phenyl]-hydroxymethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one
SMILESCN(C)c1ccc([C@H](O)[C@@H]2C(=O)N(c3ccccc3)N=C2C(F)(F)F)cc1
InChIInChI=1S/C19H18F3N3O2/c1-24(2)13-10-8-12(9-11-13)16(26)15-17(19(20,21)22)23-25(18(15)27)14-6-4-3-5-7-14/h3-11,15-16,26H,1-2H3/t15-,16-/m0/s1
InChIKeyDJBAIQBNPDYFNV-HOTGVXAUSA-N
MW377.37 g/mol
LogP3.37
Rot. Bonds4

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

(4R)-4-[(R)-[4-(dimethylamino)phenyl]-hydroxymethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one (PubChem CID 7056168) has the molecular formula C19H18F3N3O2 and a molecular weight of 377.37 g/mol. Its IUPAC name is (4R)-4-[(R)-[4-(dimethylamino)phenyl]-hydroxymethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4R)-4-[(R)-[4-(dimethylamino)phenyl]-hydroxymethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one
PubChem CID7056168
Molecular FormulaC19H18F3N3O2
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Name(4R)-4-[(R)-[4-(dimethylamino)phenyl]-hydroxymethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one
SMILESCN(C)c1ccc([C@H](O)[C@@H]2C(=O)N(c3ccccc3)N=C2C(F)(F)F)cc1
InChIInChI=1S/C19H18F3N3O2/c1-24(2)13-10-8-12(9-11-13)16(26)15-17(19(20,21)22)23-25(18(15)27)14-6-4-3-5-7-14/h3-11,15-16,26H,1-2H3/t15-,16-/m0/s1
InChIKeyDJBAIQBNPDYFNV-HOTGVXAUSA-N
XLogP3.37
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(R)-[4-(dimethylamino)phenyl]-hydroxymethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one?
The IUPAC name of (4R)-4-[(R)-[4-(dimethylamino)phenyl]-hydroxymethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one (CID 7056168) is (4R)-4-[(R)-[4-(dimethylamino)phenyl]-hydroxymethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one.
What is the SMILES notation for (4R)-4-[(R)-[4-(dimethylamino)phenyl]-hydroxymethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one?
The canonical SMILES for (4R)-4-[(R)-[4-(dimethylamino)phenyl]-hydroxymethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one is CN(C)c1ccc([C@H](O)[C@@H]2C(=O)N(c3ccccc3)N=C2C(F)(F)F)cc1.
What is the InChIKey of (4R)-4-[(R)-[4-(dimethylamino)phenyl]-hydroxymethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one?
The InChIKey is DJBAIQBNPDYFNV-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H18F3N3O2/c1-24(2)13-10-8-12(9-11-13)16(26)15-17(19(20,21)22)23-25(18(15)27)14-6-4-3-5-7-14/h3-11,15-16,26H,1-2H3/t15-,16-/m0/s1.
What are the key properties of (4R)-4-[(R)-[4-(dimethylamino)phenyl]-hydroxymethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one?
(4R)-4-[(R)-[4-(dimethylamino)phenyl]-hydroxymethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one has a molecular weight of 377.37 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(R)-[4-(dimethylamino)phenyl]-hydroxymethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one is sourced from PubChem (CID 7056168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).