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

C18H26N4O3 — CID 58029378

IUPACtert-butyl (2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
SMILESCc1nc2cc([C@@H]3CCCCN3C(=O)OC(C)(C)C)[nH]n2c(=O)c1C
InChIInChI=1S/C18H26N4O3/c1-11-12(2)19-15-10-13(20-22(15)16(11)23)14-8-6-7-9-21(14)17(24)25-18(3,4)5/h10,14,20H,6-9H2,1-5H3/t14-/m0/s1
InChIKeyMMUWTSXDQAGNOP-AWEZNQCLSA-N
MW346.43 g/mol
LogP3.10
Rot. Bonds1

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

tert-butyl (2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate (PubChem CID 58029378) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
PubChem CID58029378
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Nametert-butyl (2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
SMILESCc1nc2cc([C@@H]3CCCCN3C(=O)OC(C)(C)C)[nH]n2c(=O)c1C
InChIInChI=1S/C18H26N4O3/c1-11-12(2)19-15-10-13(20-22(15)16(11)23)14-8-6-7-9-21(14)17(24)25-18(3,4)5/h10,14,20H,6-9H2,1-5H3/t14-/m0/s1
InChIKeyMMUWTSXDQAGNOP-AWEZNQCLSA-N
XLogP3.10
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate (CID 58029378) is tert-butyl (2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate is Cc1nc2cc([C@@H]3CCCCN3C(=O)OC(C)(C)C)[nH]n2c(=O)c1C.
What is the InChIKey of tert-butyl (2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate?
The InChIKey is MMUWTSXDQAGNOP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-11-12(2)19-15-10-13(20-22(15)16(11)23)14-8-6-7-9-21(14)17(24)25-18(3,4)5/h10,14,20H,6-9H2,1-5H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate?
tert-butyl (2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 3.10, 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-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 58029378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).