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

C17H12BrF3N2O2 — CID 3113611

IUPAC(2-bromophenyl)-[5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESO=C(c1ccccc1Br)N1N=C(C(F)(F)F)CC1(O)c1ccccc1
InChIInChI=1S/C17H12BrF3N2O2/c18-13-9-5-4-8-12(13)15(24)23-16(25,11-6-2-1-3-7-11)10-14(22-23)17(19,20)21/h1-9,25H,10H2
InChIKeyIKZUDHVFZFLFFL-UHFFFAOYSA-N
MW413.19 g/mol
LogP4.06
Rot. Bonds2

About (2-bromophenyl)-[5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

(2-bromophenyl)-[5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 3113611) has the molecular formula C17H12BrF3N2O2 and a molecular weight of 413.19 g/mol. Its IUPAC name is (2-bromophenyl)-[5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID3113611
Molecular FormulaC17H12BrF3N2O2
Molecular Weight413.19 g/mol
Exact Mass412.00
IUPAC Name(2-bromophenyl)-[5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESO=C(c1ccccc1Br)N1N=C(C(F)(F)F)CC1(O)c1ccccc1
InChIInChI=1S/C17H12BrF3N2O2/c18-13-9-5-4-8-12(13)15(24)23-16(25,11-6-2-1-3-7-11)10-14(22-23)17(19,20)21/h1-9,25H,10H2
InChIKeyIKZUDHVFZFLFFL-UHFFFAOYSA-N
XLogP4.06
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.19
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (2-bromophenyl)-[5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 3113611) is (2-bromophenyl)-[5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is O=C(c1ccccc1Br)N1N=C(C(F)(F)F)CC1(O)c1ccccc1.
What is the InChIKey of (2-bromophenyl)-[5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is IKZUDHVFZFLFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N2O2/c18-13-9-5-4-8-12(13)15(24)23-16(25,11-6-2-1-3-7-11)10-14(22-23)17(19,20)21/h1-9,25H,10H2.
What are the key properties of (2-bromophenyl)-[5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(2-bromophenyl)-[5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 413.19 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 3113611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).