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

C17H12BrF3N2O2 — CID 2869190

IUPAC(3-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1N=C(c2ccccc2)CC1(O)C(F)(F)F
InChIInChI=1S/C17H12BrF3N2O2/c18-13-8-4-7-12(9-13)15(24)23-16(25,17(19,20)21)10-14(22-23)11-5-2-1-3-6-11/h1-9,25H,10H2
InChIKeyVALJIBFIAHTUET-UHFFFAOYSA-N
MW413.19 g/mol
LogP3.95
Rot. Bonds2

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

(3-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 2869190) has the molecular formula C17H12BrF3N2O2 and a molecular weight of 413.19 g/mol. Its IUPAC name is (3-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID2869190
Molecular FormulaC17H12BrF3N2O2
Molecular Weight413.19 g/mol
Exact Mass412.00
IUPAC Name(3-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1N=C(c2ccccc2)CC1(O)C(F)(F)F
InChIInChI=1S/C17H12BrF3N2O2/c18-13-8-4-7-12(9-13)15(24)23-16(25,17(19,20)21)10-14(22-23)11-5-2-1-3-6-11/h1-9,25H,10H2
InChIKeyVALJIBFIAHTUET-UHFFFAOYSA-N
XLogP3.95
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 ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 2869190) is (3-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is O=C(c1cccc(Br)c1)N1N=C(c2ccccc2)CC1(O)C(F)(F)F.
What is the InChIKey of (3-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is VALJIBFIAHTUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N2O2/c18-13-8-4-7-12(9-13)15(24)23-16(25,17(19,20)21)10-14(22-23)11-5-2-1-3-6-11/h1-9,25H,10H2.
What are the key properties of (3-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(3-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 413.19 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 2869190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).