5-chloro-2-[4-[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde

C19H20Cl2F2N4O3 — CID 143061571

IUPAC5-chloro-2-[4-[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(C(F)F)c(Cl)c3C)CC2)c(C=O)cc1Cl
InChIInChI=1S/C19H20Cl2F2N4O3/c1-11-17(21)18(19(22)23)24-27(11)9-16(29)26-5-3-25(4-6-26)14-8-15(30-2)13(20)7-12(14)10-28/h7-8,10,19H,3-6,9H2,1-2H3
InChIKeyNQBWGJFRRSSCJM-UHFFFAOYSA-N
MW461.30 g/mol
LogP3.61
Rot. Bonds6

About 5-chloro-2-[4-[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde

5-chloro-2-[4-[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde (PubChem CID 143061571) has the molecular formula C19H20Cl2F2N4O3 and a molecular weight of 461.30 g/mol. Its IUPAC name is 5-chloro-2-[4-[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name5-chloro-2-[4-[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde
PubChem CID143061571
Molecular FormulaC19H20Cl2F2N4O3
Molecular Weight461.30 g/mol
Exact Mass460.09
IUPAC Name5-chloro-2-[4-[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(C(F)F)c(Cl)c3C)CC2)c(C=O)cc1Cl
InChIInChI=1S/C19H20Cl2F2N4O3/c1-11-17(21)18(19(22)23)24-27(11)9-16(29)26-5-3-25(4-6-26)14-8-15(30-2)13(20)7-12(14)10-28/h7-8,10,19H,3-6,9H2,1-2H3
InChIKeyNQBWGJFRRSSCJM-UHFFFAOYSA-N
XLogP3.61
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.30
LogP ≤ 53.61
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-5-methoxy-2-(methoxyiminomethyl)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 76580137
2-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde
CID 162580927
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-(4-chloro-2-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 21071087
1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrazol-1-yl]ethanone
CID 143061525
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]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-(3-acetyl-4-chloro-5-methylpyrazol-1-yl)-1-[4-(4-chloro-3-hydroxyphenyl)piperazin-1-yl]ethanone;2-[4-chloro-3-(1-hydroxyethyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;methane
CID 160745470
5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluorobutan-2-ylidene)amino]-ethylamino]acetyl]-1,4-diazepan-1-yl]-4-methoxybenzaldehyde;ethane
CID 143061800
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 51390178
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19531460
1-[4-(4-chloro-2,5-dimethoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 113080545

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde?
The IUPAC name of 5-chloro-2-[4-[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde (CID 143061571) is 5-chloro-2-[4-[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde.
What is the SMILES notation for 5-chloro-2-[4-[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde?
The canonical SMILES for 5-chloro-2-[4-[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde is COc1cc(N2CCN(C(=O)Cn3nc(C(F)F)c(Cl)c3C)CC2)c(C=O)cc1Cl.
What is the InChIKey of 5-chloro-2-[4-[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde?
The InChIKey is NQBWGJFRRSSCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2F2N4O3/c1-11-17(21)18(19(22)23)24-27(11)9-16(29)26-5-3-25(4-6-26)14-8-15(30-2)13(20)7-12(14)10-28/h7-8,10,19H,3-6,9H2,1-2H3.
What are the key properties of 5-chloro-2-[4-[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde?
5-chloro-2-[4-[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde has a molecular weight of 461.30 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde is sourced from PubChem (CID 143061571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).