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

C19H17Cl2FN4OS — CID 87610436

IUPAC2-[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetaldehyde
SMILESO=CC(N1CCN(c2ccc(F)cc2)CC1)n1cc(Cl)c(-c2ccc(Cl)s2)n1
InChIInChI=1S/C19H17Cl2FN4OS/c20-15-11-26(23-19(15)16-5-6-17(21)28-16)18(12-27)25-9-7-24(8-10-25)14-3-1-13(22)2-4-14/h1-6,11-12,18H,7-10H2
InChIKeyKWAWZHWGGBLFFB-UHFFFAOYSA-N
MW439.34 g/mol
LogP4.58
Rot. Bonds5

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

2-[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetaldehyde (PubChem CID 87610436) has the molecular formula C19H17Cl2FN4OS and a molecular weight of 439.34 g/mol. Its IUPAC name is 2-[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetaldehyde
PubChem CID87610436
Molecular FormulaC19H17Cl2FN4OS
Molecular Weight439.34 g/mol
Exact Mass438.05
IUPAC Name2-[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetaldehyde
SMILESO=CC(N1CCN(c2ccc(F)cc2)CC1)n1cc(Cl)c(-c2ccc(Cl)s2)n1
InChIInChI=1S/C19H17Cl2FN4OS/c20-15-11-26(23-19(15)16-5-6-17(21)28-16)18(12-27)25-9-7-24(8-10-25)14-3-1-13(22)2-4-14/h1-6,11-12,18H,7-10H2
InChIKeyKWAWZHWGGBLFFB-UHFFFAOYSA-N
XLogP4.58
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 54.58
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 2-[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetaldehyde?
The IUPAC name of 2-[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetaldehyde (CID 87610436) is 2-[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetaldehyde is O=CC(N1CCN(c2ccc(F)cc2)CC1)n1cc(Cl)c(-c2ccc(Cl)s2)n1.
What is the InChIKey of 2-[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetaldehyde?
The InChIKey is KWAWZHWGGBLFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FN4OS/c20-15-11-26(23-19(15)16-5-6-17(21)28-16)18(12-27)25-9-7-24(8-10-25)14-3-1-13(22)2-4-14/h1-6,11-12,18H,7-10H2.
What are the key properties of 2-[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetaldehyde?
2-[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetaldehyde has a molecular weight of 439.34 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 87610436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).