2-tert-butyl-1'-(1-methylindazole-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one

C23H27N5O3 — CID 56949782

IUPAC2-tert-butyl-1'-(1-methylindazole-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
SMILESCn1ncc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C(C)(C)C)cc3O4)cc21
InChIInChI=1S/C23H27N5O3/c1-22(2,3)28-14-19-20(25-28)18(29)12-23(31-19)7-9-27(10-8-23)21(30)15-5-6-16-13-24-26(4)17(16)11-15/h5-6,11,13-14H,7-10,12H2,1-4H3
InChIKeyGVSOKVAZHFZVIQ-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.16
Rot. Bonds1

About 2-tert-butyl-1'-(1-methylindazole-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one

2-tert-butyl-1'-(1-methylindazole-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one (PubChem CID 56949782) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-tert-butyl-1'-(1-methylindazole-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(1-methylindazole-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
PubChem CID56949782
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name2-tert-butyl-1'-(1-methylindazole-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
SMILESCn1ncc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C(C)(C)C)cc3O4)cc21
InChIInChI=1S/C23H27N5O3/c1-22(2,3)28-14-19-20(25-28)18(29)12-23(31-19)7-9-27(10-8-23)21(30)15-5-6-16-13-24-26(4)17(16)11-15/h5-6,11,13-14H,7-10,12H2,1-4H3
InChIKeyGVSOKVAZHFZVIQ-UHFFFAOYSA-N
XLogP3.16
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-(1-methylindazole-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
The IUPAC name of 2-tert-butyl-1'-(1-methylindazole-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one (CID 56949782) is 2-tert-butyl-1'-(1-methylindazole-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one.
What is the SMILES notation for 2-tert-butyl-1'-(1-methylindazole-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
The canonical SMILES for 2-tert-butyl-1'-(1-methylindazole-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one is Cn1ncc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C(C)(C)C)cc3O4)cc21.
What is the InChIKey of 2-tert-butyl-1'-(1-methylindazole-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
The InChIKey is GVSOKVAZHFZVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-22(2,3)28-14-19-20(25-28)18(29)12-23(31-19)7-9-27(10-8-23)21(30)15-5-6-16-13-24-26(4)17(16)11-15/h5-6,11,13-14H,7-10,12H2,1-4H3.
What are the key properties of 2-tert-butyl-1'-(1-methylindazole-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
2-tert-butyl-1'-(1-methylindazole-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one has a molecular weight of 421.50 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-(1-methylindazole-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one is sourced from PubChem (CID 56949782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).