2-tert-butyl-1'-(3-chloro-7-methyl-2H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one

C23H27ClN6O2 — CID 56967947

IUPAC2-tert-butyl-1'-(3-chloro-7-methyl-2H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCc1cc(C(=O)N2CCC3(CC2)Cc2cn(C(C)(C)C)nc2C(=O)N3)cc2c(Cl)[nH]nc12
InChIInChI=1S/C23H27ClN6O2/c1-13-9-14(10-16-17(13)26-27-19(16)24)21(32)29-7-5-23(6-8-29)11-15-12-30(22(2,3)4)28-18(15)20(31)25-23/h9-10,12H,5-8,11H2,1-4H3,(H,25,31)(H,26,27)
InChIKeyHBGUCNXLDRHDMC-UHFFFAOYSA-N
MW454.96 g/mol
LogP3.44
Rot. Bonds1

About 2-tert-butyl-1'-(3-chloro-7-methyl-2H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one

2-tert-butyl-1'-(3-chloro-7-methyl-2H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (PubChem CID 56967947) has the molecular formula C23H27ClN6O2 and a molecular weight of 454.96 g/mol. Its IUPAC name is 2-tert-butyl-1'-(3-chloro-7-methyl-2H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(3-chloro-7-methyl-2H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
PubChem CID56967947
Molecular FormulaC23H27ClN6O2
Molecular Weight454.96 g/mol
Exact Mass454.19
IUPAC Name2-tert-butyl-1'-(3-chloro-7-methyl-2H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCc1cc(C(=O)N2CCC3(CC2)Cc2cn(C(C)(C)C)nc2C(=O)N3)cc2c(Cl)[nH]nc12
InChIInChI=1S/C23H27ClN6O2/c1-13-9-14(10-16-17(13)26-27-19(16)24)21(32)29-7-5-23(6-8-29)11-15-12-30(22(2,3)4)28-18(15)20(31)25-23/h9-10,12H,5-8,11H2,1-4H3,(H,25,31)(H,26,27)
InChIKeyHBGUCNXLDRHDMC-UHFFFAOYSA-N
XLogP3.44
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-(3-chloro-7-methyl-2H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The IUPAC name of 2-tert-butyl-1'-(3-chloro-7-methyl-2H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (CID 56967947) is 2-tert-butyl-1'-(3-chloro-7-methyl-2H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one.
What is the SMILES notation for 2-tert-butyl-1'-(3-chloro-7-methyl-2H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The canonical SMILES for 2-tert-butyl-1'-(3-chloro-7-methyl-2H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is Cc1cc(C(=O)N2CCC3(CC2)Cc2cn(C(C)(C)C)nc2C(=O)N3)cc2c(Cl)[nH]nc12.
What is the InChIKey of 2-tert-butyl-1'-(3-chloro-7-methyl-2H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The InChIKey is HBGUCNXLDRHDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O2/c1-13-9-14(10-16-17(13)26-27-19(16)24)21(32)29-7-5-23(6-8-29)11-15-12-30(22(2,3)4)28-18(15)20(31)25-23/h9-10,12H,5-8,11H2,1-4H3,(H,25,31)(H,26,27).
What are the key properties of 2-tert-butyl-1'-(3-chloro-7-methyl-2H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
2-tert-butyl-1'-(3-chloro-7-methyl-2H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one has a molecular weight of 454.96 g/mol, XLogP of 3.44, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-(3-chloro-7-methyl-2H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is sourced from PubChem (CID 56967947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).