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

C18H19ClF4N4O2 — CID 87609877

IUPAC2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
SMILESCOc1cc(N2CCN(C(C=O)n3nc(C(F)(F)F)cc3C)CC2)c(F)cc1Cl
InChIInChI=1S/C18H19ClF4N4O2/c1-11-7-16(18(21,22)23)24-27(11)17(10-28)26-5-3-25(4-6-26)14-9-15(29-2)12(19)8-13(14)20/h7-10,17H,3-6H2,1-2H3
InChIKeyGJZPMTCGSUGKJU-UHFFFAOYSA-N
MW434.82 g/mol
LogP3.53
Rot. Bonds5

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

2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde (PubChem CID 87609877) has the molecular formula C18H19ClF4N4O2 and a molecular weight of 434.82 g/mol. Its IUPAC name is 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
PubChem CID87609877
Molecular FormulaC18H19ClF4N4O2
Molecular Weight434.82 g/mol
Exact Mass434.11
IUPAC Name2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
SMILESCOc1cc(N2CCN(C(C=O)n3nc(C(F)(F)F)cc3C)CC2)c(F)cc1Cl
InChIInChI=1S/C18H19ClF4N4O2/c1-11-7-16(18(21,22)23)24-27(11)17(10-28)26-5-3-25(4-6-26)14-9-15(29-2)12(19)8-13(14)20/h7-10,17H,3-6H2,1-2H3
InChIKeyGJZPMTCGSUGKJU-UHFFFAOYSA-N
XLogP3.53
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.82
LogP ≤ 53.53
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-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?
The IUPAC name of 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde (CID 87609877) is 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde is COc1cc(N2CCN(C(C=O)n3nc(C(F)(F)F)cc3C)CC2)c(F)cc1Cl.
What is the InChIKey of 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?
The InChIKey is GJZPMTCGSUGKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF4N4O2/c1-11-7-16(18(21,22)23)24-27(11)17(10-28)26-5-3-25(4-6-26)14-9-15(29-2)12(19)8-13(14)20/h7-10,17H,3-6H2,1-2H3.
What are the key properties of 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?
2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde has a molecular weight of 434.82 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde is sourced from PubChem (CID 87609877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).