3-[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanal

C20H19Cl2FN4OS — CID 174510904

IUPAC3-[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanal
SMILESO=CC(Cn1cc(Cl)c(-c2ccc(Cl)s2)n1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H19Cl2FN4OS/c21-17-12-27(24-20(17)18-5-6-19(22)29-18)11-16(13-28)26-9-7-25(8-10-26)15-3-1-14(23)2-4-15/h1-6,12-13,16H,7-11H2
InChIKeyYIIUZQWMHRSNAG-UHFFFAOYSA-N
MW453.37 g/mol
LogP4.45
Rot. Bonds6

About 3-[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanal

3-[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanal (PubChem CID 174510904) has the molecular formula C20H19Cl2FN4OS and a molecular weight of 453.37 g/mol. Its IUPAC name is 3-[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanal.

Molecular Properties

Compound Name3-[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanal
PubChem CID174510904
Molecular FormulaC20H19Cl2FN4OS
Molecular Weight453.37 g/mol
Exact Mass452.06
IUPAC Name3-[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanal
SMILESO=CC(Cn1cc(Cl)c(-c2ccc(Cl)s2)n1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H19Cl2FN4OS/c21-17-12-27(24-20(17)18-5-6-19(22)29-18)11-16(13-28)26-9-7-25(8-10-26)15-3-1-14(23)2-4-15/h1-6,12-13,16H,7-11H2
InChIKeyYIIUZQWMHRSNAG-UHFFFAOYSA-N
XLogP4.45
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanal?
The IUPAC name of 3-[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanal (CID 174510904) is 3-[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanal.
What is the SMILES notation for 3-[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanal?
The canonical SMILES for 3-[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanal is O=CC(Cn1cc(Cl)c(-c2ccc(Cl)s2)n1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanal?
The InChIKey is YIIUZQWMHRSNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2FN4OS/c21-17-12-27(24-20(17)18-5-6-19(22)29-18)11-16(13-28)26-9-7-25(8-10-26)15-3-1-14(23)2-4-15/h1-6,12-13,16H,7-11H2.
What are the key properties of 3-[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanal?
3-[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanal has a molecular weight of 453.37 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanal is sourced from PubChem (CID 174510904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).