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

C18H19Cl2F3N4OS — CID 87649982

IUPAC2-[4-(4-chloro-3-methylsulfanylphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
SMILESCSc1cc(N2CCN(C(C=O)n3nc(C(F)(F)F)c(Cl)c3C)CC2)ccc1Cl
InChIInChI=1S/C18H19Cl2F3N4OS/c1-11-16(20)17(18(21,22)23)24-27(11)15(10-28)26-7-5-25(6-8-26)12-3-4-13(19)14(9-12)29-2/h3-4,9-10,15H,5-8H2,1-2H3
InChIKeyQBRUSXQCBSGEST-UHFFFAOYSA-N
MW467.34 g/mol
LogP4.76
Rot. Bonds5

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

2-[4-(4-chloro-3-methylsulfanylphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde (PubChem CID 87649982) has the molecular formula C18H19Cl2F3N4OS and a molecular weight of 467.34 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-methylsulfanylphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-(4-chloro-3-methylsulfanylphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
PubChem CID87649982
Molecular FormulaC18H19Cl2F3N4OS
Molecular Weight467.34 g/mol
Exact Mass466.06
IUPAC Name2-[4-(4-chloro-3-methylsulfanylphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
SMILESCSc1cc(N2CCN(C(C=O)n3nc(C(F)(F)F)c(Cl)c3C)CC2)ccc1Cl
InChIInChI=1S/C18H19Cl2F3N4OS/c1-11-16(20)17(18(21,22)23)24-27(11)15(10-28)26-7-5-25(6-8-26)12-3-4-13(19)14(9-12)29-2/h3-4,9-10,15H,5-8H2,1-2H3
InChIKeyQBRUSXQCBSGEST-UHFFFAOYSA-N
XLogP4.76
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetaldehyde
CID 87585980
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetaldehyde
CID 87951835
2-[4-(5-chloro-4-methoxy-2-pyridinyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
CID 87609837
2-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal
CID 174598577
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(7H-purin-6-yl)piperazin-1-yl]acetaldehyde
CID 87951805
2-[4-chloro-5-(4-fluorophenyl)-3-methylsulfanylpyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetaldehyde
CID 87951694
2-[3-(benzenesulfonyl)-4-chloro-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde
CID 87649513
2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-methylsulfonyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]acetaldehyde
CID 87649611
2-[4-(4-bromophenyl)piperazin-1-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal
CID 174496525
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-[(2,4-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetaldehyde
CID 87812708
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
CID 110281475
2-[4-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde
CID 87610991

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3-methylsulfanylphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?
The IUPAC name of 2-[4-(4-chloro-3-methylsulfanylphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde (CID 87649982) is 2-[4-(4-chloro-3-methylsulfanylphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-(4-chloro-3-methylsulfanylphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-(4-chloro-3-methylsulfanylphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde is CSc1cc(N2CCN(C(C=O)n3nc(C(F)(F)F)c(Cl)c3C)CC2)ccc1Cl.
What is the InChIKey of 2-[4-(4-chloro-3-methylsulfanylphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?
The InChIKey is QBRUSXQCBSGEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2F3N4OS/c1-11-16(20)17(18(21,22)23)24-27(11)15(10-28)26-7-5-25(6-8-26)12-3-4-13(19)14(9-12)29-2/h3-4,9-10,15H,5-8H2,1-2H3.
What are the key properties of 2-[4-(4-chloro-3-methylsulfanylphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?
2-[4-(4-chloro-3-methylsulfanylphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde has a molecular weight of 467.34 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-3-methylsulfanylphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde is sourced from PubChem (CID 87649982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).