5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(2,5-dichlorophenyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione

C26H25Cl2N5O3 — CID 58496362

IUPAC5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(2,5-dichlorophenyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCc1c2c(=O)n(-c3cc(Cl)ccc3Cl)[nH]c2cc(=O)n1CC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H25Cl2N5O3/c1-17-25-21(29-33(26(25)36)22-13-19(27)7-8-20(22)28)14-23(34)32(17)16-24(35)31-11-9-30(10-12-31)15-18-5-3-2-4-6-18/h2-8,13-14,29H,9-12,15-16H2,1H3
InChIKeyJEUKQKWTCQKOJR-UHFFFAOYSA-N
MW526.42 g/mol
LogP3.44
Rot. Bonds5

About 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(2,5-dichlorophenyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione

5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(2,5-dichlorophenyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione (PubChem CID 58496362) has the molecular formula C26H25Cl2N5O3 and a molecular weight of 526.42 g/mol. Its IUPAC name is 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(2,5-dichlorophenyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione.

Molecular Properties

Compound Name5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(2,5-dichlorophenyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
PubChem CID58496362
Molecular FormulaC26H25Cl2N5O3
Molecular Weight526.42 g/mol
Exact Mass525.13
IUPAC Name5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(2,5-dichlorophenyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCc1c2c(=O)n(-c3cc(Cl)ccc3Cl)[nH]c2cc(=O)n1CC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H25Cl2N5O3/c1-17-25-21(29-33(26(25)36)22-13-19(27)7-8-20(22)28)14-23(34)32(17)16-24(35)31-11-9-30(10-12-31)15-18-5-3-2-4-6-18/h2-8,13-14,29H,9-12,15-16H2,1H3
InChIKeyJEUKQKWTCQKOJR-UHFFFAOYSA-N
XLogP3.44
TPSA83.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-(4-chloro-2-fluorophenyl)ethanone
CID 56921578
2-(2-chlorophenyl)-4-(4-chlorophenyl)-5-(pyridin-4-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
CID 71557497
2-(2-chlorophenyl)-5-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
CID 71557325
1-(4-benzylpiperazin-1-yl)-2-(4-chloro-3-methylpyrazol-1-yl)ethanone
CID 19289275
1-(4-benzylpiperazin-1-yl)-2-(2,4-dichlorophenoxy)ethanone
CID 1187384
1-(4-benzylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)ethanone
CID 110411979
2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone
CID 20969490
(4-benzyl-1,4-diazepan-1-yl)-(2,5-dichlorophenyl)methanone
CID 18157465
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
2-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19531525
3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-ethylpyrimidin-4-one
CID 121064280
4-(2-chlorophenyl)-3,8-dioxo-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-13-carboxylic acid
CID 130301797

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(2,5-dichlorophenyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The IUPAC name of 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(2,5-dichlorophenyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione (CID 58496362) is 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(2,5-dichlorophenyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione.
What is the SMILES notation for 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(2,5-dichlorophenyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The canonical SMILES for 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(2,5-dichlorophenyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione is Cc1c2c(=O)n(-c3cc(Cl)ccc3Cl)[nH]c2cc(=O)n1CC(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(2,5-dichlorophenyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The InChIKey is JEUKQKWTCQKOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N5O3/c1-17-25-21(29-33(26(25)36)22-13-19(27)7-8-20(22)28)14-23(34)32(17)16-24(35)31-11-9-30(10-12-31)15-18-5-3-2-4-6-18/h2-8,13-14,29H,9-12,15-16H2,1H3.
What are the key properties of 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(2,5-dichlorophenyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(2,5-dichlorophenyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione has a molecular weight of 526.42 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(2,5-dichlorophenyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione is sourced from PubChem (CID 58496362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).