6-(2-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione

C18H18ClN5O2 — CID 73369850

IUPAC6-(2-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione
SMILESCc1cc(C)nc(N2NC3NC(c4ccccc4Cl)CC(=O)C3C2=O)n1
InChIInChI=1S/C18H18ClN5O2/c1-9-7-10(2)21-18(20-9)24-17(26)15-14(25)8-13(22-16(15)23-24)11-5-3-4-6-12(11)19/h3-7,13,15-16,22-23H,8H2,1-2H3
InChIKeyAPSDPESRKSBOGI-UHFFFAOYSA-N
MW371.83 g/mol
LogP1.84
Rot. Bonds2

About 6-(2-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione

6-(2-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione (PubChem CID 73369850) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione.

Molecular Properties

Compound Name6-(2-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione
PubChem CID73369850
Molecular FormulaC18H18ClN5O2
Molecular Weight371.83 g/mol
Exact Mass371.11
IUPAC Name6-(2-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione
SMILESCc1cc(C)nc(N2NC3NC(c4ccccc4Cl)CC(=O)C3C2=O)n1
InChIInChI=1S/C18H18ClN5O2/c1-9-7-10(2)21-18(20-9)24-17(26)15-14(25)8-13(22-16(15)23-24)11-5-3-4-6-12(11)19/h3-7,13,15-16,22-23H,8H2,1-2H3
InChIKeyAPSDPESRKSBOGI-UHFFFAOYSA-N
XLogP1.84
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione?
The IUPAC name of 6-(2-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione (CID 73369850) is 6-(2-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione.
What is the SMILES notation for 6-(2-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione?
The canonical SMILES for 6-(2-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione is Cc1cc(C)nc(N2NC3NC(c4ccccc4Cl)CC(=O)C3C2=O)n1.
What is the InChIKey of 6-(2-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione?
The InChIKey is APSDPESRKSBOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2/c1-9-7-10(2)21-18(20-9)24-17(26)15-14(25)8-13(22-16(15)23-24)11-5-3-4-6-12(11)19/h3-7,13,15-16,22-23H,8H2,1-2H3.
What are the key properties of 6-(2-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione?
6-(2-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione has a molecular weight of 371.83 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione is sourced from PubChem (CID 73369850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).