2-[1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione

C25H23ClN4O3S — CID 108725825

IUPAC2-[1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione
SMILESCSCCC(C(=O)N1CCc2[nH]nc(-c3cccc(Cl)c3)c2C1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H23ClN4O3S/c1-34-12-10-21(30-23(31)17-7-2-3-8-18(17)24(30)32)25(33)29-11-9-20-19(14-29)22(28-27-20)15-5-4-6-16(26)13-15/h2-8,13,21H,9-12,14H2,1H3,(H,27,28)
InChIKeyKKABZKKTLNUQAO-UHFFFAOYSA-N
MW495.00 g/mol
LogP4.03
Rot. Bonds6

About 2-[1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione

2-[1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione (PubChem CID 108725825) has the molecular formula C25H23ClN4O3S and a molecular weight of 495.00 g/mol. Its IUPAC name is 2-[1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione
PubChem CID108725825
Molecular FormulaC25H23ClN4O3S
Molecular Weight495.00 g/mol
Exact Mass494.12
IUPAC Name2-[1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione
SMILESCSCCC(C(=O)N1CCc2[nH]nc(-c3cccc(Cl)c3)c2C1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H23ClN4O3S/c1-34-12-10-21(30-23(31)17-7-2-3-8-18(17)24(30)32)25(33)29-11-9-20-19(14-29)22(28-27-20)15-5-4-6-16(26)13-15/h2-8,13,21H,9-12,14H2,1H3,(H,27,28)
InChIKeyKKABZKKTLNUQAO-UHFFFAOYSA-N
XLogP4.03
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione with MolForge

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Related Compounds

ethyl 3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 108725868
(3-chlorophenyl)-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 108750013
2,2,2-trichloro-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 108725831
4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108750075
[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-pyridin-2-ylmethanone
CID 108725845
prop-2-enyl 3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 108725865
5-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione
CID 108750026
4-chloro-N-[2-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 108750016
[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(4-ethoxyphenyl)methanone
CID 108750032
3-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 108725805
[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-pyridin-3-ylmethanone
CID 108749983
1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 108750094

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione (CID 108725825) is 2-[1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione is CSCCC(C(=O)N1CCc2[nH]nc(-c3cccc(Cl)c3)c2C1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione?
The InChIKey is KKABZKKTLNUQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3S/c1-34-12-10-21(30-23(31)17-7-2-3-8-18(17)24(30)32)25(33)29-11-9-20-19(14-29)22(28-27-20)15-5-4-6-16(26)13-15/h2-8,13,21H,9-12,14H2,1H3,(H,27,28).
What are the key properties of 2-[1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione?
2-[1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione has a molecular weight of 495.00 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 108725825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).