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

C16H11BrF3N3O2 — CID 5172214

IUPAC(3-bromophenyl)-[5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1N=C(C(F)(F)F)CC1(O)c1cccnc1
InChIInChI=1S/C16H11BrF3N3O2/c17-12-5-1-3-10(7-12)14(24)23-15(25,11-4-2-6-21-9-11)8-13(22-23)16(18,19)20/h1-7,9,25H,8H2
InChIKeyIEPZKEZQHMGWMW-UHFFFAOYSA-N
MW414.18 g/mol
LogP3.45
Rot. Bonds2

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

(3-bromophenyl)-[5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 5172214) has the molecular formula C16H11BrF3N3O2 and a molecular weight of 414.18 g/mol. Its IUPAC name is (3-bromophenyl)-[5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID5172214
Molecular FormulaC16H11BrF3N3O2
Molecular Weight414.18 g/mol
Exact Mass413.00
IUPAC Name(3-bromophenyl)-[5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1N=C(C(F)(F)F)CC1(O)c1cccnc1
InChIInChI=1S/C16H11BrF3N3O2/c17-12-5-1-3-10(7-12)14(24)23-15(25,11-4-2-6-21-9-11)8-13(22-23)16(18,19)20/h1-7,9,25H,8H2
InChIKeyIEPZKEZQHMGWMW-UHFFFAOYSA-N
XLogP3.45
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.18
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3-bromophenyl)-[5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 5172214) is (3-bromophenyl)-[5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is O=C(c1cccc(Br)c1)N1N=C(C(F)(F)F)CC1(O)c1cccnc1.
What is the InChIKey of (3-bromophenyl)-[5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is IEPZKEZQHMGWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3N3O2/c17-12-5-1-3-10(7-12)14(24)23-15(25,11-4-2-6-21-9-11)8-13(22-23)16(18,19)20/h1-7,9,25H,8H2.
What are the key properties of (3-bromophenyl)-[5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(3-bromophenyl)-[5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 414.18 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 5172214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).