2-[4-chloro-3-(2-fluorophenyl)-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde

C23H23Cl2FN4O2 — CID 87610406

IUPAC2-[4-chloro-3-(2-fluorophenyl)-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde
SMILESCOc1cc(N2CCN(C(C=O)n3nc(-c4ccccc4F)c(Cl)c3C)CC2)ccc1Cl
InChIInChI=1S/C23H23Cl2FN4O2/c1-15-22(25)23(17-5-3-4-6-19(17)26)27-30(15)21(14-31)29-11-9-28(10-12-29)16-7-8-18(24)20(13-16)32-2/h3-8,13-14,21H,9-12H2,1-2H3
InChIKeyOVBXBGRVAORZPB-UHFFFAOYSA-N
MW477.37 g/mol
LogP4.83
Rot. Bonds6

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

2-[4-chloro-3-(2-fluorophenyl)-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde (PubChem CID 87610406) has the molecular formula C23H23Cl2FN4O2 and a molecular weight of 477.37 g/mol. Its IUPAC name is 2-[4-chloro-3-(2-fluorophenyl)-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-chloro-3-(2-fluorophenyl)-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde
PubChem CID87610406
Molecular FormulaC23H23Cl2FN4O2
Molecular Weight477.37 g/mol
Exact Mass476.12
IUPAC Name2-[4-chloro-3-(2-fluorophenyl)-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde
SMILESCOc1cc(N2CCN(C(C=O)n3nc(-c4ccccc4F)c(Cl)c3C)CC2)ccc1Cl
InChIInChI=1S/C23H23Cl2FN4O2/c1-15-22(25)23(17-5-3-4-6-19(17)26)27-30(15)21(14-31)29-11-9-28(10-12-29)16-7-8-18(24)20(13-16)32-2/h3-8,13-14,21H,9-12H2,1-2H3
InChIKeyOVBXBGRVAORZPB-UHFFFAOYSA-N
XLogP4.83
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 54.83
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

1-[4-(4-Chloro-3-methoxy-phenyl)-piperazin-1-yl]-2-(4-chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-ethanone
CID 21070989
2-[5-(Aminomethyl)-4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 11236656
1-[4-(4-Chloro-3-ethoxy-phenyl)-piperazin-1-yl]-2-(4-chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-ethanone
CID 21070983
1-[4-(4-Chloro-3-isopropoxy-phenyl)-piperazin-1-yl]-2-(4-chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-ethanone
CID 21070984
1-[2-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 57840302
1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 57840363
2-(4-Chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 57840427
1-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-propan-2-ylpyrazol-1-yl)ethanone
CID 57840435
1-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-fluoro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 57840437
1-[(3R)-4-(4-chloro-3-methoxyphenyl)-3-methylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 57840460
1-[(3S)-4-(4-chloro-3-methoxyphenyl)-3-methylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 57840512
2-[4-Chloro-5-[(dimethylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 57840515

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(2-fluorophenyl)-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde?
The IUPAC name of 2-[4-chloro-3-(2-fluorophenyl)-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde (CID 87610406) is 2-[4-chloro-3-(2-fluorophenyl)-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-chloro-3-(2-fluorophenyl)-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-chloro-3-(2-fluorophenyl)-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde is COc1cc(N2CCN(C(C=O)n3nc(-c4ccccc4F)c(Cl)c3C)CC2)ccc1Cl.
What is the InChIKey of 2-[4-chloro-3-(2-fluorophenyl)-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde?
The InChIKey is OVBXBGRVAORZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN4O2/c1-15-22(25)23(17-5-3-4-6-19(17)26)27-30(15)21(14-31)29-11-9-28(10-12-29)16-7-8-18(24)20(13-16)32-2/h3-8,13-14,21H,9-12H2,1-2H3.
What are the key properties of 2-[4-chloro-3-(2-fluorophenyl)-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde?
2-[4-chloro-3-(2-fluorophenyl)-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde has a molecular weight of 477.37 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(2-fluorophenyl)-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 87610406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).