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

C17H14F3N3O2 — CID 7370875

IUPAC(4-aminophenyl)-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESNc1ccc(C(=O)N2N=C(c3ccccc3)C[C@]2(O)C(F)(F)F)cc1
InChIInChI=1S/C17H14F3N3O2/c18-17(19,20)16(25)10-14(11-4-2-1-3-5-11)22-23(16)15(24)12-6-8-13(21)9-7-12/h1-9,25H,10,21H2/t16-/m0/s1
InChIKeySCTXJDJIWSIBEL-INIZCTEOSA-N
MW349.31 g/mol
LogP2.77
Rot. Bonds2

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

(4-aminophenyl)-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 7370875) has the molecular formula C17H14F3N3O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is (4-aminophenyl)-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-aminophenyl)-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID7370875
Molecular FormulaC17H14F3N3O2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Name(4-aminophenyl)-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESNc1ccc(C(=O)N2N=C(c3ccccc3)C[C@]2(O)C(F)(F)F)cc1
InChIInChI=1S/C17H14F3N3O2/c18-17(19,20)16(25)10-14(11-4-2-1-3-5-11)22-23(16)15(24)12-6-8-13(21)9-7-12/h1-9,25H,10,21H2/t16-/m0/s1
InChIKeySCTXJDJIWSIBEL-INIZCTEOSA-N
XLogP2.77
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4-hydroxyphenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 46741871
[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
CID 1366647
(4-tert-butylphenyl)-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7290096
[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 7302769
(3-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2869190
(3-bromophenyl)-[(5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1366568
[(5R)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-4-ylmethanone
CID 1092676
[5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-4-ylmethanone
CID 3157637
(5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide
CID 51663168
[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-hydroxyphenyl)methanone
CID 15999215
[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 1159498
[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylphenyl)methanone
CID 2916640

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (4-aminophenyl)-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 7370875) is (4-aminophenyl)-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (4-aminophenyl)-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (4-aminophenyl)-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is Nc1ccc(C(=O)N2N=C(c3ccccc3)C[C@]2(O)C(F)(F)F)cc1.
What is the InChIKey of (4-aminophenyl)-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is SCTXJDJIWSIBEL-INIZCTEOSA-N. The full InChI is InChI=1S/C17H14F3N3O2/c18-17(19,20)16(25)10-14(11-4-2-1-3-5-11)22-23(16)15(24)12-6-8-13(21)9-7-12/h1-9,25H,10,21H2/t16-/m0/s1.
What are the key properties of (4-aminophenyl)-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(4-aminophenyl)-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 349.31 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 7370875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).