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

C18H20ClF3N4O2 — CID 87951835

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetaldehyde
SMILESCOc1ccccc1N1CCN(C(C=O)n2nc(C(F)(F)F)c(Cl)c2C)CC1
InChIInChI=1S/C18H20ClF3N4O2/c1-12-16(19)17(18(20,21)22)23-26(12)15(11-27)25-9-7-24(8-10-25)13-5-3-4-6-14(13)28-2/h3-6,11,15H,7-10H2,1-2H3
InChIKeyLRERRUZXJRGRQV-UHFFFAOYSA-N
MW416.83 g/mol
LogP3.39
Rot. Bonds5

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

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetaldehyde (PubChem CID 87951835) has the molecular formula C18H20ClF3N4O2 and a molecular weight of 416.83 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetaldehyde
PubChem CID87951835
Molecular FormulaC18H20ClF3N4O2
Molecular Weight416.83 g/mol
Exact Mass416.12
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetaldehyde
SMILESCOc1ccccc1N1CCN(C(C=O)n2nc(C(F)(F)F)c(Cl)c2C)CC1
InChIInChI=1S/C18H20ClF3N4O2/c1-12-16(19)17(18(20,21)22)23-26(12)15(11-27)25-9-7-24(8-10-25)13-5-3-4-6-14(13)28-2/h3-6,11,15H,7-10H2,1-2H3
InChIKeyLRERRUZXJRGRQV-UHFFFAOYSA-N
XLogP3.39
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.83
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(5-chloro-4-methoxy-2-pyridinyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
CID 87609837
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetaldehyde
CID 87585980
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone;ethane
CID 142843262
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(7H-purin-6-yl)piperazin-1-yl]acetaldehyde
CID 87951805
2-[3-(benzenesulfonyl)-4-chloro-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde
CID 87649513
2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
CID 87609877
2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
CID 87609869
2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-methylsulfonyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]acetaldehyde
CID 87649611
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(2,4-dichloro-5-methoxyphenyl)piperidin-4-yl]propan-1-amine
CID 90803435
4-(2-methoxyphenyl)piperazine-1-carbaldehyde;2-methylpropane
CID 176933740
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-[(2,4-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetaldehyde
CID 87812708
1-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 21071087

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetaldehyde?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetaldehyde (CID 87951835) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetaldehyde is COc1ccccc1N1CCN(C(C=O)n2nc(C(F)(F)F)c(Cl)c2C)CC1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetaldehyde?
The InChIKey is LRERRUZXJRGRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N4O2/c1-12-16(19)17(18(20,21)22)23-26(12)15(11-27)25-9-7-24(8-10-25)13-5-3-4-6-14(13)28-2/h3-6,11,15H,7-10H2,1-2H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetaldehyde?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetaldehyde has a molecular weight of 416.83 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 87951835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).