tert-butyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

C17H24N4O3 — CID 137018474

IUPACtert-butyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCc1nn2c(C3CCNCC3)cc(=O)[nH]c2c1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24N4O3/c1-10-14(16(23)24-17(2,3)4)15-19-13(22)9-12(21(15)20-10)11-5-7-18-8-6-11/h9,11,18H,5-8H2,1-4H3,(H,19,22)
InChIKeyDIJAKUDLFWWOHD-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.75
Rot. Bonds2

About tert-butyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

tert-butyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 137018474) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is tert-butyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID137018474
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Nametert-butyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCc1nn2c(C3CCNCC3)cc(=O)[nH]c2c1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24N4O3/c1-10-14(16(23)24-17(2,3)4)15-19-13(22)9-12(21(15)20-10)11-5-7-18-8-6-11/h9,11,18H,5-8H2,1-4H3,(H,19,22)
InChIKeyDIJAKUDLFWWOHD-UHFFFAOYSA-N
XLogP1.75
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of tert-butyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 137018474) is tert-butyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is Cc1nn2c(C3CCNCC3)cc(=O)[nH]c2c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is DIJAKUDLFWWOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-10-14(16(23)24-17(2,3)4)15-19-13(22)9-12(21(15)20-10)11-5-7-18-8-6-11/h9,11,18H,5-8H2,1-4H3,(H,19,22).
What are the key properties of tert-butyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
tert-butyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 137018474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).