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

C17H11BrClF3N2O2 — CID 2869489

IUPAC[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone
SMILESO=C(c1cccc(Cl)c1)N1N=C(c2ccc(Br)cc2)CC1(O)C(F)(F)F
InChIInChI=1S/C17H11BrClF3N2O2/c18-12-6-4-10(5-7-12)14-9-16(26,17(20,21)22)24(23-14)15(25)11-2-1-3-13(19)8-11/h1-8,26H,9H2
InChIKeyMPWTVGUJXDCESX-UHFFFAOYSA-N
MW447.64 g/mol
LogP4.60
Rot. Bonds2

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

[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone (PubChem CID 2869489) has the molecular formula C17H11BrClF3N2O2 and a molecular weight of 447.64 g/mol. Its IUPAC name is [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone.

Molecular Properties

Compound Name[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone
PubChem CID2869489
Molecular FormulaC17H11BrClF3N2O2
Molecular Weight447.64 g/mol
Exact Mass445.96
IUPAC Name[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone
SMILESO=C(c1cccc(Cl)c1)N1N=C(c2ccc(Br)cc2)CC1(O)C(F)(F)F
InChIInChI=1S/C17H11BrClF3N2O2/c18-12-6-4-10(5-7-12)14-9-16(26,17(20,21)22)24(23-14)15(25)11-2-1-3-13(19)8-11/h1-8,26H,9H2
InChIKeyMPWTVGUJXDCESX-UHFFFAOYSA-N
XLogP4.60
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.64
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone?
The IUPAC name of [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone (CID 2869489) is [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone.
What is the SMILES notation for [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone?
The canonical SMILES for [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone is O=C(c1cccc(Cl)c1)N1N=C(c2ccc(Br)cc2)CC1(O)C(F)(F)F.
What is the InChIKey of [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone?
The InChIKey is MPWTVGUJXDCESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClF3N2O2/c18-12-6-4-10(5-7-12)14-9-16(26,17(20,21)22)24(23-14)15(25)11-2-1-3-13(19)8-11/h1-8,26H,9H2.
What are the key properties of [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone?
[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone has a molecular weight of 447.64 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone is sourced from PubChem (CID 2869489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).