tert-butyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carboxylate

C19H28N4O3 — CID 76667878

IUPACtert-butyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carboxylate
SMILESCc1nc2cc(C3CC(C)CCN3C(=O)OC(C)(C)C)[nH]n2c(=O)c1C
InChIInChI=1S/C19H28N4O3/c1-11-7-8-22(18(25)26-19(4,5)6)15(9-11)14-10-16-20-13(3)12(2)17(24)23(16)21-14/h10-11,15,21H,7-9H2,1-6H3
InChIKeyLXOCQLCOFRFENT-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.35
Rot. Bonds1

About tert-butyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carboxylate

tert-butyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carboxylate (PubChem CID 76667878) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is tert-butyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carboxylate
PubChem CID76667878
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Nametert-butyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carboxylate
SMILESCc1nc2cc(C3CC(C)CCN3C(=O)OC(C)(C)C)[nH]n2c(=O)c1C
InChIInChI=1S/C19H28N4O3/c1-11-7-8-22(18(25)26-19(4,5)6)15(9-11)14-10-16-20-13(3)12(2)17(24)23(16)21-14/h10-11,15,21H,7-9H2,1-6H3
InChIKeyLXOCQLCOFRFENT-UHFFFAOYSA-N
XLogP3.35
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carboxylate (CID 76667878) is tert-butyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carboxylate is Cc1nc2cc(C3CC(C)CCN3C(=O)OC(C)(C)C)[nH]n2c(=O)c1C.
What is the InChIKey of tert-butyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carboxylate?
The InChIKey is LXOCQLCOFRFENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-11-7-8-22(18(25)26-19(4,5)6)15(9-11)14-10-16-20-13(3)12(2)17(24)23(16)21-14/h10-11,15,21H,7-9H2,1-6H3.
What are the key properties of tert-butyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carboxylate?
tert-butyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carboxylate has a molecular weight of 360.46 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 76667878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).