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

C17H12BrF3N2O2 — CID 3493734

IUPAC[5-(3-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1N=C(C(F)(F)F)CC1(O)c1cccc(Br)c1
InChIInChI=1S/C17H12BrF3N2O2/c18-13-8-4-7-12(9-13)16(25)10-14(17(19,20)21)22-23(16)15(24)11-5-2-1-3-6-11/h1-9,25H,10H2
InChIKeyYETRPICKZDNOMW-UHFFFAOYSA-N
MW413.19 g/mol
LogP4.06
Rot. Bonds2

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

[5-(3-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone (PubChem CID 3493734) has the molecular formula C17H12BrF3N2O2 and a molecular weight of 413.19 g/mol. Its IUPAC name is [5-(3-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-(3-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
PubChem CID3493734
Molecular FormulaC17H12BrF3N2O2
Molecular Weight413.19 g/mol
Exact Mass412.00
IUPAC Name[5-(3-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1N=C(C(F)(F)F)CC1(O)c1cccc(Br)c1
InChIInChI=1S/C17H12BrF3N2O2/c18-13-8-4-7-12(9-13)16(25)10-14(17(19,20)21)22-23(16)15(24)11-5-2-1-3-6-11/h1-9,25H,10H2
InChIKeyYETRPICKZDNOMW-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 [5-(3-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone?
The IUPAC name of [5-(3-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone (CID 3493734) is [5-(3-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone.
What is the SMILES notation for [5-(3-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone?
The canonical SMILES for [5-(3-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone is O=C(c1ccccc1)N1N=C(C(F)(F)F)CC1(O)c1cccc(Br)c1.
What is the InChIKey of [5-(3-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone?
The InChIKey is YETRPICKZDNOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N2O2/c18-13-8-4-7-12(9-13)16(25)10-14(17(19,20)21)22-23(16)15(24)11-5-2-1-3-6-11/h1-9,25H,10H2.
What are the key properties of [5-(3-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone?
[5-(3-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone 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 [5-(3-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone is sourced from PubChem (CID 3493734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).