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

C21H25ClF3N5O4S — CID 87649611

About 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

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 (PubChem CID 87649611) has the molecular formula C21H25ClF3N5O4S and a molecular weight of 535.98 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 87649611
• Molecular Formula: C21H25ClF3N5O4S
• Molecular Weight: 535.98 g/mol
• Exact Mass: 535.13
• IUPAC Name: 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
• SMILES: COc1cc(N2CCN(C(C=O)n3nc(C(F)(F)F)c4c3CCN(S(C)(=O)=O)C4)CC2)ccc1Cl
• InChI: InChI=1S/C21H25ClF3N5O4S/c1-34-18-11-14(3-4-16(18)22)27-7-9-28(10-8-27)19(13-31)30-17-5-6-29(35(2,32)33)12-15(17)20(26-30)21(23,24)25/h3-4,11,13,19H,5-10,12H2,1-2H3
• InChIKey: MKVJNVQDURWDEL-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 87.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.98
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(N2CCN(C(C=O)n3nc(C(F)(F)F)c4c3CCN(S(C)(=O)=O)C4)CC2)ccc1Cl.

What is the InChIKey of 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?

The InChIKey is MKVJNVQDURWDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3N5O4S/c1-34-18-11-14(3-4-16(18)22)27-7-9-28(10-8-27)19(13-31)30-17-5-6-29(35(2,32)33)12-15(17)20(26-30)21(23,24)25/h3-4,11,13,19H,5-10,12H2,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 535.98 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 87649611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).