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

C17H12BrF3N2O2 — CID 2884856

IUPAC(2-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESO=C(c1ccccc1Br)N1N=C(c2ccccc2)CC1(O)C(F)(F)F
InChIInChI=1S/C17H12BrF3N2O2/c18-13-9-5-4-8-12(13)15(24)23-16(25,17(19,20)21)10-14(22-23)11-6-2-1-3-7-11/h1-9,25H,10H2
InChIKeyPSIGKQFTVPRZOH-UHFFFAOYSA-N
MW413.19 g/mol
LogP3.95
Rot. Bonds2

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

(2-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 2884856) has the molecular formula C17H12BrF3N2O2 and a molecular weight of 413.19 g/mol. Its IUPAC name is (2-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID2884856
Molecular FormulaC17H12BrF3N2O2
Molecular Weight413.19 g/mol
Exact Mass412.00
IUPAC Name(2-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESO=C(c1ccccc1Br)N1N=C(c2ccccc2)CC1(O)C(F)(F)F
InChIInChI=1S/C17H12BrF3N2O2/c18-13-9-5-4-8-12(13)15(24)23-16(25,17(19,20)21)10-14(22-23)11-6-2-1-3-7-11/h1-9,25H,10H2
InChIKeyPSIGKQFTVPRZOH-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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Related Compounds

[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-phenylmethanone
CID 2859494
1-(4-bromobenzoyl)-3-methyl-5-phenyl-4,5-dihydro-1H-pyrazol-5-ol
CID 2884136
1-(4-bromobenzoyl)-3-ethyl-5-phenyl-4,5-dihydro-1H-pyrazol-5-ol
CID 3107190
1-(2-bromobenzoyl)-5-(4-bromophenyl)-3-ethyl-4,5-dihydro-1H-pyrazol-5-ol
CID 3115677
1-benzoyl-5-phenyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2845036
5-ethyl-1-(2-fluorobenzoyl)-3-phenyl-4,5-dihydro-1H-pyrazol-5-ol
CID 4415958
2-Pyrazolin-5-ol, 5-(4-bromophenyl)-3-trifluoromethyl-1-(3-methylbenzoyl)-
CID 577012
AC1Mepnb
CID 2859117
[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
CID 2869549
4-[(2-Bromobenzoyl)hydrazono]-4-phenylbutanoic acid
CID 5874209
1-benzoyl-3-(4-fluorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 6615377
(3-bromophenyl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2845022

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (2-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 2884856) is (2-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is O=C(c1ccccc1Br)N1N=C(c2ccccc2)CC1(O)C(F)(F)F.
What is the InChIKey of (2-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is PSIGKQFTVPRZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N2O2/c18-13-9-5-4-8-12(13)15(24)23-16(25,17(19,20)21)10-14(22-23)11-6-2-1-3-7-11/h1-9,25H,10H2.
What are the key properties of (2-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(2-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 (2-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 2884856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).