[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone

C27H22ClF3N4O2 — CID 59631655

IUPAC[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1)N1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C27H22ClF3N4O2/c28-22-3-1-2-4-23(22)35-24(17-25(32-35)27(29,30)31)18-5-7-19(8-6-18)26(37)34-15-13-33(14-16-34)20-9-11-21(36)12-10-20/h1-12,17,36H,13-16H2
InChIKeyQKKZOOWTDPMIQB-UHFFFAOYSA-N
MW526.95 g/mol
LogP5.88
Rot. Bonds4

About [4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone

[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone (PubChem CID 59631655) has the molecular formula C27H22ClF3N4O2 and a molecular weight of 526.95 g/mol. Its IUPAC name is [4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
PubChem CID59631655
Molecular FormulaC27H22ClF3N4O2
Molecular Weight526.95 g/mol
Exact Mass526.14
IUPAC Name[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1)N1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C27H22ClF3N4O2/c28-22-3-1-2-4-23(22)35-24(17-25(32-35)27(29,30)31)18-5-7-19(8-6-18)26(37)34-15-13-33(14-16-34)20-9-11-21(36)12-10-20/h1-12,17,36H,13-16H2
InChIKeyQKKZOOWTDPMIQB-UHFFFAOYSA-N
XLogP5.88
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.95
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-Benzylpiperidin-1-yl)-[1-(4-chlorophenyl)-5-(4-hydroxyphenyl)pyrazol-3-yl]methanone
CID 137653761
[3-(2-Chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3962757
[4-(2-Chlorophenyl)piperazin-1-yl]-[3-(2-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]methanone
CID 4567249
4-[3-Chloro-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxyphenyl)-3-methylpiperazin-2-one
CID 52917248
4-[3-Chloro-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxyphenyl)piperazin-2-one
CID 52917322
4-[3-Chloro-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(3-fluoro-4-hydroxyphenyl)piperazin-2-one
CID 52917324
4-[3-Chloro-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(2-fluoro-4-hydroxyphenyl)piperazin-2-one
CID 52917325
4-[3-Chloro-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(2,3-difluoro-4-hydroxyphenyl)piperazin-2-one
CID 52917326
4-[3-Chloro-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(2-chloro-4-hydroxyphenyl)piperazin-2-one
CID 52917755
N-[(2-chlorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-(4-hydroxyphenyl)pyrazol-3-yl]propanamide
CID 56603454
2-(2-chlorophenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 59240155
N-benzyl-4-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]-N-(4-hydroxyphenyl)benzamide
CID 59631837

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone (CID 59631655) is [4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone is O=C(c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1)N1CCN(c2ccc(O)cc2)CC1.
What is the InChIKey of [4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone?
The InChIKey is QKKZOOWTDPMIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N4O2/c28-22-3-1-2-4-23(22)35-24(17-25(32-35)27(29,30)31)18-5-7-19(8-6-18)26(37)34-15-13-33(14-16-34)20-9-11-21(36)12-10-20/h1-12,17,36H,13-16H2.
What are the key properties of [4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone?
[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone has a molecular weight of 526.95 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 59631655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).