2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C18H14ClF3N2O2 — CID 135924149

IUPAC2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(Cc1cc(C(F)(F)F)ccc1Cl)N1CCC(c2ccc(O)cc2)=N1
InChIInChI=1S/C18H14ClF3N2O2/c19-15-6-3-13(18(20,21)22)9-12(15)10-17(26)24-8-7-16(23-24)11-1-4-14(25)5-2-11/h1-6,9,25H,7-8,10H2
InChIKeyYFTSURXOXMIVNQ-UHFFFAOYSA-N
MW382.77 g/mol
LogP4.24
Rot. Bonds3

About 2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 135924149) has the molecular formula C18H14ClF3N2O2 and a molecular weight of 382.77 g/mol. Its IUPAC name is 2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID135924149
Molecular FormulaC18H14ClF3N2O2
Molecular Weight382.77 g/mol
Exact Mass382.07
IUPAC Name2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(Cc1cc(C(F)(F)F)ccc1Cl)N1CCC(c2ccc(O)cc2)=N1
InChIInChI=1S/C18H14ClF3N2O2/c19-15-6-3-13(18(20,21)22)9-12(15)10-17(26)24-8-7-16(23-24)11-1-4-14(25)5-2-11/h1-6,9,25H,7-8,10H2
InChIKeyYFTSURXOXMIVNQ-UHFFFAOYSA-N
XLogP4.24
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.77
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dichlorophenoxy)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 7531928
1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione
CID 27810008
2-(3H-benzimidazol-5-yl)-1-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 66866335
2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid
CID 170895454
2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 74228046
6-(3,4-dichlorophenyl)-2-[4-(trifluoromethyl)phenyl]sulfonyl-4,5-dihydro-3H-pyridazine
CID 21479613
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide
CID 8690692
2-[2-chloro-5-(trifluoromethyl)phenyl]ethanimidamide
CID 91755508
1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidine
CID 11952114
4-[2-chloro-5-(trifluoromethyl)phenyl]butan-2-one
CID 82297621
2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 3436857
2-[2-chloro-5-(trifluoromethyl)phenyl]-N-methoxy-N-methylacetamide
CID 118168683

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 135924149) is 2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is O=C(Cc1cc(C(F)(F)F)ccc1Cl)N1CCC(c2ccc(O)cc2)=N1.
What is the InChIKey of 2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is YFTSURXOXMIVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O2/c19-15-6-3-13(18(20,21)22)9-12(15)10-17(26)24-8-7-16(23-24)11-1-4-14(25)5-2-11/h1-6,9,25H,7-8,10H2.
What are the key properties of 2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 382.77 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 135924149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).