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

C22H21F3N4O2 — CID 112810065

IUPAC[4-(3-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
SMILESCc1c(C(=O)N2CCN(c3cccc(O)c3)CC2)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H21F3N4O2/c1-15-20(14-26-29(15)18-6-2-4-16(12-18)22(23,24)25)21(31)28-10-8-27(9-11-28)17-5-3-7-19(30)13-17/h2-7,12-14,30H,8-11H2,1H3
InChIKeyGLRMEGCMDQTIJE-UHFFFAOYSA-N
MW430.43 g/mol
LogP3.87
Rot. Bonds3

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

[4-(3-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone (PubChem CID 112810065) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is [4-(3-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(3-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
PubChem CID112810065
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name[4-(3-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
SMILESCc1c(C(=O)N2CCN(c3cccc(O)c3)CC2)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H21F3N4O2/c1-15-20(14-26-29(15)18-6-2-4-16(12-18)22(23,24)25)21(31)28-10-8-27(9-11-28)17-5-3-7-19(30)13-17/h2-7,12-14,30H,8-11H2,1H3
InChIKeyGLRMEGCMDQTIJE-UHFFFAOYSA-N
XLogP3.87
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-hydroxyphenyl)-[4-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperazin-1-yl]methanone
CID 55645976
azocan-1-yl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 30766832
(4-benzyl-1,4-diazepan-1-yl)-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 30767567
(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 38027512
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 55656252
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 43051808
[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 38169573
[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 31976775
[4-(4-fluorophenyl)piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 90602016
(5-methylpyrazin-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42965297
3-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 52553517
[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 31901098

Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone?
The IUPAC name of [4-(3-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone (CID 112810065) is [4-(3-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone.
What is the SMILES notation for [4-(3-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone?
The canonical SMILES for [4-(3-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone is Cc1c(C(=O)N2CCN(c3cccc(O)c3)CC2)cnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of [4-(3-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone?
The InChIKey is GLRMEGCMDQTIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-15-20(14-26-29(15)18-6-2-4-16(12-18)22(23,24)25)21(31)28-10-8-27(9-11-28)17-5-3-7-19(30)13-17/h2-7,12-14,30H,8-11H2,1H3.
What are the key properties of [4-(3-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone?
[4-(3-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone has a molecular weight of 430.43 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone is sourced from PubChem (CID 112810065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).