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

C22H25Cl2N5O3 — CID 58496417

IUPAC2-(2,3-dichlorophenyl)-4-methyl-5-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCc1c2c(=O)n(-c3cccc(Cl)c3Cl)[nH]c2cc(=O)n1CCCC(=O)N1CCN(C)CC1
InChIInChI=1S/C22H25Cl2N5O3/c1-14-20-16(25-29(22(20)32)17-6-3-5-15(23)21(17)24)13-19(31)28(14)8-4-7-18(30)27-11-9-26(2)10-12-27/h3,5-6,13,25H,4,7-12H2,1-2H3
InChIKeyUYRDYQVNBZUUFO-UHFFFAOYSA-N
MW478.38 g/mol
LogP2.65
Rot. Bonds5

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

2-(2,3-dichlorophenyl)-4-methyl-5-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione (PubChem CID 58496417) has the molecular formula C22H25Cl2N5O3 and a molecular weight of 478.38 g/mol. Its IUPAC name is 2-(2,3-dichlorophenyl)-4-methyl-5-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione.

Molecular Properties

Compound Name2-(2,3-dichlorophenyl)-4-methyl-5-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione
PubChem CID58496417
Molecular FormulaC22H25Cl2N5O3
Molecular Weight478.38 g/mol
Exact Mass477.13
IUPAC Name2-(2,3-dichlorophenyl)-4-methyl-5-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCc1c2c(=O)n(-c3cccc(Cl)c3Cl)[nH]c2cc(=O)n1CCCC(=O)N1CCN(C)CC1
InChIInChI=1S/C22H25Cl2N5O3/c1-14-20-16(25-29(22(20)32)17-6-3-5-15(23)21(17)24)13-19(31)28(14)8-4-7-18(30)27-11-9-26(2)10-12-27/h3,5-6,13,25H,4,7-12H2,1-2H3
InChIKeyUYRDYQVNBZUUFO-UHFFFAOYSA-N
XLogP2.65
TPSA83.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 52.65
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

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
5-[4-(2,3-dichlorophenyl)piperazin-1-yl]-5-oxopentanoic acid
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3-(2,6-dichloroanilino)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 109017345
3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 170722034
2-(2-chlorophenyl)-4-(4-chlorophenyl)-5-(pyridin-4-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
CID 71557497
1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-4-methoxybutan-1-one
CID 87004663
6-(3-chloro-4-methylanilino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione
CID 142197016
N-(3-chloro-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944418
2-(2-chlorophenyl)-5-methyl-4-(naphthalen-1-yloxymethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
CID 58358159
3-chloro-1-(3-chloro-2-methylphenyl)-4-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrole-2,5-dione
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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichlorophenyl)-4-methyl-5-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The IUPAC name of 2-(2,3-dichlorophenyl)-4-methyl-5-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione (CID 58496417) is 2-(2,3-dichlorophenyl)-4-methyl-5-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione.
What is the SMILES notation for 2-(2,3-dichlorophenyl)-4-methyl-5-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The canonical SMILES for 2-(2,3-dichlorophenyl)-4-methyl-5-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione is Cc1c2c(=O)n(-c3cccc(Cl)c3Cl)[nH]c2cc(=O)n1CCCC(=O)N1CCN(C)CC1.
What is the InChIKey of 2-(2,3-dichlorophenyl)-4-methyl-5-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The InChIKey is UYRDYQVNBZUUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N5O3/c1-14-20-16(25-29(22(20)32)17-6-3-5-15(23)21(17)24)13-19(31)28(14)8-4-7-18(30)27-11-9-26(2)10-12-27/h3,5-6,13,25H,4,7-12H2,1-2H3.
What are the key properties of 2-(2,3-dichlorophenyl)-4-methyl-5-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
2-(2,3-dichlorophenyl)-4-methyl-5-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione has a molecular weight of 478.38 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dichlorophenyl)-4-methyl-5-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione is sourced from PubChem (CID 58496417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).