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

C17H24N4O3 — CID 58029596

IUPACtert-butyl (2S)-2-(6-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
SMILESCc1cnc2cc([C@@H]3CCCCN3C(=O)OC(C)(C)C)[nH]n2c1=O
InChIInChI=1S/C17H24N4O3/c1-11-10-18-14-9-12(19-21(14)15(11)22)13-7-5-6-8-20(13)16(23)24-17(2,3)4/h9-10,13,19H,5-8H2,1-4H3/t13-/m0/s1
InChIKeyCLZZECLKVMMWGX-ZDUSSCGKSA-N
MW332.40 g/mol
LogP2.79
Rot. Bonds1

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

tert-butyl (2S)-2-(6-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate (PubChem CID 58029596) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-(6-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(6-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
PubChem CID58029596
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Nametert-butyl (2S)-2-(6-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
SMILESCc1cnc2cc([C@@H]3CCCCN3C(=O)OC(C)(C)C)[nH]n2c1=O
InChIInChI=1S/C17H24N4O3/c1-11-10-18-14-9-12(19-21(14)15(11)22)13-7-5-6-8-20(13)16(23)24-17(2,3)4/h9-10,13,19H,5-8H2,1-4H3/t13-/m0/s1
InChIKeyCLZZECLKVMMWGX-ZDUSSCGKSA-N
XLogP2.79
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(6-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(6-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate (CID 58029596) is tert-butyl (2S)-2-(6-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(6-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(6-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate is Cc1cnc2cc([C@@H]3CCCCN3C(=O)OC(C)(C)C)[nH]n2c1=O.
What is the InChIKey of tert-butyl (2S)-2-(6-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate?
The InChIKey is CLZZECLKVMMWGX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-11-10-18-14-9-12(19-21(14)15(11)22)13-7-5-6-8-20(13)16(23)24-17(2,3)4/h9-10,13,19H,5-8H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(6-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate?
tert-butyl (2S)-2-(6-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(6-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 58029596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).