2-[4-chloro-5-(4-fluorophenyl)-3-methylsulfanylpyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetaldehyde

C22H21ClF2N4OS — CID 87951694

IUPAC2-[4-chloro-5-(4-fluorophenyl)-3-methylsulfanylpyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetaldehyde
SMILESCSc1nn(C(C=O)N2CCN(c3ccc(F)cc3)CC2)c(-c2ccc(F)cc2)c1Cl
InChIInChI=1S/C22H21ClF2N4OS/c1-31-22-20(23)21(15-2-4-16(24)5-3-15)29(26-22)19(14-30)28-12-10-27(11-13-28)18-8-6-17(25)7-9-18/h2-9,14,19H,10-13H2,1H3
InChIKeyXXGHTNXTKXHCJF-UHFFFAOYSA-N
MW462.95 g/mol
LogP4.72
Rot. Bonds6

About 2-[4-chloro-5-(4-fluorophenyl)-3-methylsulfanylpyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetaldehyde

2-[4-chloro-5-(4-fluorophenyl)-3-methylsulfanylpyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetaldehyde (PubChem CID 87951694) has the molecular formula C22H21ClF2N4OS and a molecular weight of 462.95 g/mol. Its IUPAC name is 2-[4-chloro-5-(4-fluorophenyl)-3-methylsulfanylpyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-chloro-5-(4-fluorophenyl)-3-methylsulfanylpyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetaldehyde
PubChem CID87951694
Molecular FormulaC22H21ClF2N4OS
Molecular Weight462.95 g/mol
Exact Mass462.11
IUPAC Name2-[4-chloro-5-(4-fluorophenyl)-3-methylsulfanylpyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetaldehyde
SMILESCSc1nn(C(C=O)N2CCN(c3ccc(F)cc3)CC2)c(-c2ccc(F)cc2)c1Cl
InChIInChI=1S/C22H21ClF2N4OS/c1-31-22-20(23)21(15-2-4-16(24)5-3-15)29(26-22)19(14-30)28-12-10-27(11-13-28)18-8-6-17(25)7-9-18/h2-9,14,19H,10-13H2,1H3
InChIKeyXXGHTNXTKXHCJF-UHFFFAOYSA-N
XLogP4.72
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.95
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-chloro-5-(4-fluorophenyl)-3-methylsulfanylpyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(3-methylpyrazol-1-yl)acetaldehyde
CID 87951618
2-[4-(4-chloro-3-methylsulfanylphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
CID 87649982
2-(3-amino-4-bromo-5-phenylpyrazol-1-yl)-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde
CID 87952017
2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyrazol-1-ylacetaldehyde
CID 87610196
3-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanal
CID 174510919
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetaldehyde
CID 87585980
4-[4-(4-fluorophenyl)piperazin-1-yl]benzaldehyde
CID 28603665
ethane;1-(4-fluorophenyl)-4-propan-2-ylpiperazine
CID 144656780
3-[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanal
CID 174510904
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetaldehyde
CID 87951835
4-chloro-6-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine
CID 1484532
N-(2-chloro-4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 51167962

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-(4-fluorophenyl)-3-methylsulfanylpyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetaldehyde?
The IUPAC name of 2-[4-chloro-5-(4-fluorophenyl)-3-methylsulfanylpyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetaldehyde (CID 87951694) is 2-[4-chloro-5-(4-fluorophenyl)-3-methylsulfanylpyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-chloro-5-(4-fluorophenyl)-3-methylsulfanylpyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-chloro-5-(4-fluorophenyl)-3-methylsulfanylpyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetaldehyde is CSc1nn(C(C=O)N2CCN(c3ccc(F)cc3)CC2)c(-c2ccc(F)cc2)c1Cl.
What is the InChIKey of 2-[4-chloro-5-(4-fluorophenyl)-3-methylsulfanylpyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetaldehyde?
The InChIKey is XXGHTNXTKXHCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N4OS/c1-31-22-20(23)21(15-2-4-16(24)5-3-15)29(26-22)19(14-30)28-12-10-27(11-13-28)18-8-6-17(25)7-9-18/h2-9,14,19H,10-13H2,1H3.
What are the key properties of 2-[4-chloro-5-(4-fluorophenyl)-3-methylsulfanylpyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetaldehyde?
2-[4-chloro-5-(4-fluorophenyl)-3-methylsulfanylpyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetaldehyde has a molecular weight of 462.95 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-(4-fluorophenyl)-3-methylsulfanylpyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 87951694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).