2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone

C17H18ClF3N4O2 — CID 21071082

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2cccc(O)c2)CC1
InChIInChI=1S/C17H18ClF3N4O2/c1-11-15(18)16(17(19,20)21)22-25(11)10-14(27)24-7-5-23(6-8-24)12-3-2-4-13(26)9-12/h2-4,9,26H,5-8,10H2,1H3
InChIKeyUKTRVPJKUCEQTM-UHFFFAOYSA-N
MW402.80 g/mol
LogP2.92
Rot. Bonds3

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone (PubChem CID 21071082) has the molecular formula C17H18ClF3N4O2 and a molecular weight of 402.80 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone
PubChem CID21071082
Molecular FormulaC17H18ClF3N4O2
Molecular Weight402.80 g/mol
Exact Mass402.11
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2cccc(O)c2)CC1
InChIInChI=1S/C17H18ClF3N4O2/c1-11-15(18)16(17(19,20)21)22-25(11)10-14(27)24-7-5-23(6-8-24)12-3-2-4-13(26)9-12/h2-4,9,26H,5-8,10H2,1H3
InChIKeyUKTRVPJKUCEQTM-UHFFFAOYSA-N
XLogP2.92
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.80
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-Chloro-3-methoxy-phenyl)-piperazin-1-yl]-2-(4-chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-ethanone
CID 21070989
2-[5-(Aminomethyl)-4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 11236656
1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 57840363
1-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-fluoro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 57840437
1-[(3R)-4-(4-chloro-3-methoxyphenyl)-3-methylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 57840460
1-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 57840482
2-[4-Chloro-5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 57840511
1-[(3S)-4-(4-chloro-3-methoxyphenyl)-3-methylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 57840512
2-[4-Chloro-5-[(dimethylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 57840515
1-[(2R)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 57840518
2-[4-Chloro-3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 57840522
1-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 57840556

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone (CID 21071082) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2cccc(O)c2)CC1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is UKTRVPJKUCEQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4O2/c1-11-15(18)16(17(19,20)21)22-25(11)10-14(27)24-7-5-23(6-8-24)12-3-2-4-13(26)9-12/h2-4,9,26H,5-8,10H2,1H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 402.80 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 21071082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).