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

C17H18Cl2F3N5O2 — CID 87609837

IUPAC2-[4-(5-chloro-4-methoxy-2-pyridinyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
SMILESCOc1cc(N2CCN(C(C=O)n3nc(C(F)(F)F)c(Cl)c3C)CC2)ncc1Cl
InChIInChI=1S/C17H18Cl2F3N5O2/c1-10-15(19)16(17(20,21)22)24-27(10)14(9-28)26-5-3-25(4-6-26)13-7-12(29-2)11(18)8-23-13/h7-9,14H,3-6H2,1-2H3
InChIKeyWEYKRGJAEPXCSL-UHFFFAOYSA-N
MW452.26 g/mol
LogP3.44
Rot. Bonds5

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

2-[4-(5-chloro-4-methoxy-2-pyridinyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde (PubChem CID 87609837) has the molecular formula C17H18Cl2F3N5O2 and a molecular weight of 452.26 g/mol. Its IUPAC name is 2-[4-(5-chloro-4-methoxy-2-pyridinyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-(5-chloro-4-methoxy-2-pyridinyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
PubChem CID87609837
Molecular FormulaC17H18Cl2F3N5O2
Molecular Weight452.26 g/mol
Exact Mass451.08
IUPAC Name2-[4-(5-chloro-4-methoxy-2-pyridinyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
SMILESCOc1cc(N2CCN(C(C=O)n3nc(C(F)(F)F)c(Cl)c3C)CC2)ncc1Cl
InChIInChI=1S/C17H18Cl2F3N5O2/c1-10-15(19)16(17(20,21)22)24-27(10)14(9-28)26-5-3-25(4-6-26)13-7-12(29-2)11(18)8-23-13/h7-9,14H,3-6H2,1-2H3
InChIKeyWEYKRGJAEPXCSL-UHFFFAOYSA-N
XLogP3.44
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.26
LogP ≤ 53.44
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-(5-chloro-4-methoxy-2-pyridinyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?
The IUPAC name of 2-[4-(5-chloro-4-methoxy-2-pyridinyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde (CID 87609837) is 2-[4-(5-chloro-4-methoxy-2-pyridinyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-(5-chloro-4-methoxy-2-pyridinyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-(5-chloro-4-methoxy-2-pyridinyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde is COc1cc(N2CCN(C(C=O)n3nc(C(F)(F)F)c(Cl)c3C)CC2)ncc1Cl.
What is the InChIKey of 2-[4-(5-chloro-4-methoxy-2-pyridinyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?
The InChIKey is WEYKRGJAEPXCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2F3N5O2/c1-10-15(19)16(17(20,21)22)24-27(10)14(9-28)26-5-3-25(4-6-26)13-7-12(29-2)11(18)8-23-13/h7-9,14H,3-6H2,1-2H3.
What are the key properties of 2-[4-(5-chloro-4-methoxy-2-pyridinyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?
2-[4-(5-chloro-4-methoxy-2-pyridinyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde has a molecular weight of 452.26 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-4-methoxy-2-pyridinyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde is sourced from PubChem (CID 87609837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).