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

C19H20ClF3N4O3 — CID 162580927

IUPAC2-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)c(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)c1
InChIInChI=1S/C19H20ClF3N4O3/c1-12-17(20)18(19(21,22)23)24-27(12)10-16(29)26-7-5-25(6-8-26)15-9-14(30-2)4-3-13(15)11-28/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyQZHDOGVDXHKXLS-UHFFFAOYSA-N
MW444.84 g/mol
LogP3.03
Rot. Bonds5

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

2-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde (PubChem CID 162580927) has the molecular formula C19H20ClF3N4O3 and a molecular weight of 444.84 g/mol. Its IUPAC name is 2-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name2-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde
PubChem CID162580927
Molecular FormulaC19H20ClF3N4O3
Molecular Weight444.84 g/mol
Exact Mass444.12
IUPAC Name2-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)c(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)c1
InChIInChI=1S/C19H20ClF3N4O3/c1-12-17(20)18(19(21,22)23)24-27(12)10-16(29)26-7-5-25(6-8-26)15-9-14(30-2)4-3-13(15)11-28/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyQZHDOGVDXHKXLS-UHFFFAOYSA-N
XLogP3.03
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.84
LogP ≤ 53.03
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-2-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 21071087
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone;ethane
CID 142843262
1-[4-[4-chloro-5-methoxy-2-(methoxyiminomethyl)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 76580137
1-[4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;ethane
CID 142843343
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 1370410
1-[4-[4-chloro-2-(2-iminoacetyl)-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 90946095
1-[4-(3-bromo-4-chloro-5-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 71719254
1-[4-[3-(aminomethyl)-4-chloro-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 71718023
5-chloro-2-[4-[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde
CID 143061571
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;methyl 5-chloro-2-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzoate;methyl 5-chloro-4-methoxy-2-piperazin-1-ylbenzoate
CID 159956520
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-propan-2-yloxyphenyl)piperazin-1-yl]ethanone;ethane
CID 142843297
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 143061684

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde?
The IUPAC name of 2-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde (CID 162580927) is 2-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde.
What is the SMILES notation for 2-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde?
The canonical SMILES for 2-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde is COc1ccc(C=O)c(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)c1.
What is the InChIKey of 2-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde?
The InChIKey is QZHDOGVDXHKXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N4O3/c1-12-17(20)18(19(21,22)23)24-27(12)10-16(29)26-7-5-25(6-8-26)15-9-14(30-2)4-3-13(15)11-28/h3-4,9,11H,5-8,10H2,1-2H3.
What are the key properties of 2-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde?
2-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde has a molecular weight of 444.84 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde is sourced from PubChem (CID 162580927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).