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

C21H24N4O3 — CID 130205460

IUPACbenzyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
SMILESCc1nc2cc(C3CCCCN3C(=O)OCc3ccccc3)[nH]n2c(=O)c1C
InChIInChI=1S/C21H24N4O3/c1-14-15(2)22-19-12-17(23-25(19)20(14)26)18-10-6-7-11-24(18)21(27)28-13-16-8-4-3-5-9-16/h3-5,8-9,12,18,23H,6-7,10-11,13H2,1-2H3
InChIKeyWDBSZAIZAFRGRM-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.50
Rot. Bonds3

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

benzyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate (PubChem CID 130205460) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is benzyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
PubChem CID130205460
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Namebenzyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
SMILESCc1nc2cc(C3CCCCN3C(=O)OCc3ccccc3)[nH]n2c(=O)c1C
InChIInChI=1S/C21H24N4O3/c1-14-15(2)22-19-12-17(23-25(19)20(14)26)18-10-6-7-11-24(18)21(27)28-13-16-8-4-3-5-9-16/h3-5,8-9,12,18,23H,6-7,10-11,13H2,1-2H3
InChIKeyWDBSZAIZAFRGRM-UHFFFAOYSA-N
XLogP3.50
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-(1-benzoylpiperidin-2-yl)-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 123507904
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-(furan-2-carbonyl)pyrrolidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110214716
2-[(2S)-1-(2-amino-6-methylbenzoyl)piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 58029346
5,6-dimethyl-2-[(2S)-1-[2-(methylamino)benzoyl]piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 58029804
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-[1-(2-pyridin-2-ylacetyl)pyrrolidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110214720
2-[2-[2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 110214741
5,6-dimethyl-2-[1-(6-oxo-1H-pyridazine-3-carbonyl)pyrrolidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110214727
tert-butyl (2S,4S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carboxylate
CID 58029339
5-[(2R)-1-(2-phenylacetyl)piperidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92579316

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate?
The IUPAC name of benzyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate (CID 130205460) is benzyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate is Cc1nc2cc(C3CCCCN3C(=O)OCc3ccccc3)[nH]n2c(=O)c1C.
What is the InChIKey of benzyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate?
The InChIKey is WDBSZAIZAFRGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-14-15(2)22-19-12-17(23-25(19)20(14)26)18-10-6-7-11-24(18)21(27)28-13-16-8-4-3-5-9-16/h3-5,8-9,12,18,23H,6-7,10-11,13H2,1-2H3.
What are the key properties of benzyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate?
benzyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate has a molecular weight of 380.45 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 130205460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).