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

C22H20Cl2F3N5O2 — CID 87609869

IUPAC2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
SMILESCOc1cc(N2CCN(C(C=O)n3nc(-c4ccccn4)c(Cl)c3C(F)(F)F)CC2)ccc1Cl
InChIInChI=1S/C22H20Cl2F3N5O2/c1-34-17-12-14(5-6-15(17)23)30-8-10-31(11-9-30)18(13-33)32-21(22(25,26)27)19(24)20(29-32)16-4-2-3-7-28-16/h2-7,12-13,18H,8-11H2,1H3
InChIKeyASKSLXOJPCMTQJ-UHFFFAOYSA-N
MW514.34 g/mol
LogP4.80
Rot. Bonds6

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

2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde (PubChem CID 87609869) has the molecular formula C22H20Cl2F3N5O2 and a molecular weight of 514.34 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
PubChem CID87609869
Molecular FormulaC22H20Cl2F3N5O2
Molecular Weight514.34 g/mol
Exact Mass513.09
IUPAC Name2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
SMILESCOc1cc(N2CCN(C(C=O)n3nc(-c4ccccn4)c(Cl)c3C(F)(F)F)CC2)ccc1Cl
InChIInChI=1S/C22H20Cl2F3N5O2/c1-34-17-12-14(5-6-15(17)23)30-8-10-31(11-9-30)18(13-33)32-21(22(25,26)27)19(24)20(29-32)16-4-2-3-7-28-16/h2-7,12-13,18H,8-11H2,1H3
InChIKeyASKSLXOJPCMTQJ-UHFFFAOYSA-N
XLogP4.80
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.34
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?
The IUPAC name of 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde (CID 87609869) is 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde is COc1cc(N2CCN(C(C=O)n3nc(-c4ccccn4)c(Cl)c3C(F)(F)F)CC2)ccc1Cl.
What is the InChIKey of 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?
The InChIKey is ASKSLXOJPCMTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F3N5O2/c1-34-17-12-14(5-6-15(17)23)30-8-10-31(11-9-30)18(13-33)32-21(22(25,26)27)19(24)20(29-32)16-4-2-3-7-28-16/h2-7,12-13,18H,8-11H2,1H3.
What are the key properties of 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?
2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde has a molecular weight of 514.34 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde is sourced from PubChem (CID 87609869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).