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

C19H28N4O3 — CID 58029339

IUPACtert-butyl (2S,4S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carboxylate
SMILESCc1nc2cc([C@@H]3C[C@@H](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/t11-,15-/m0/s1
InChIKeyLXOCQLCOFRFENT-NHYWBVRUSA-N
MW360.46 g/mol
LogP3.35
Rot. Bonds1

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

tert-butyl (2S,4S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carboxylate (PubChem CID 58029339) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carboxylate
PubChem CID58029339
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Nametert-butyl (2S,4S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carboxylate
SMILESCc1nc2cc([C@@H]3C[C@@H](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/t11-,15-/m0/s1
InChIKeyLXOCQLCOFRFENT-NHYWBVRUSA-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

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

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Launch Full Analysis

Related Compounds

tert-butyl 2-(3-amino-1H-pyrazol-5-yl)-4-methylpiperidine-1-carboxylate
CID 58030183
tert-butyl 2-(5-cyclopropyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
CID 76668485
benzyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
CID 130205460
2-(1-benzoylpiperidin-2-yl)-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 123507904
5,6-dimethyl-2-[1-(oxolane-3-carbonyl)piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110216099
tert-butyl (2S,4R)-2-(4-hydroxyphenyl)-4-methylpiperidine-1-carboxylate
CID 138627786
tert-butyl (2S)-2-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(6-ethyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6-dimethyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methyl 2-ethyl-3-oxobutanoate
CID 161308317
2-[(2S)-1-(2-aminobenzoyl)piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 58029868
5,6-dimethyl-2-(1-phenacylpiperidin-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 130193018
2-[1-[2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110214719
5,6-dimethyl-2-[(2S)-1-[2-(methylamino)benzoyl]piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 58029804
2-[(2S)-1-(2-amino-6-methylbenzoyl)piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 58029346

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carboxylate (CID 58029339) is tert-butyl (2S,4S)-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 (2S,4S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carboxylate is Cc1nc2cc([C@@H]3C[C@@H](C)CCN3C(=O)OC(C)(C)C)[nH]n2c(=O)c1C.
What is the InChIKey of tert-butyl (2S,4S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carboxylate?
The InChIKey is LXOCQLCOFRFENT-NHYWBVRUSA-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/t11-,15-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carboxylate?
tert-butyl (2S,4S)-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 (2S,4S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 58029339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).