tert-butyl 4-[3-(2-bromopropanoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

C19H25BrN4O4 — CID 137251669

IUPACtert-butyl 4-[3-(2-bromopropanoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(Br)C(=O)c1cnn2c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c12
InChIInChI=1S/C19H25BrN4O4/c1-11(20)16(26)13-10-21-24-14(9-15(25)22-17(13)24)12-5-7-23(8-6-12)18(27)28-19(2,3)4/h9-12H,5-8H2,1-4H3,(H,22,25)
InChIKeyDDBZEPDOMAEZCO-UHFFFAOYSA-N
MW453.34 g/mol
LogP3.10
Rot. Bonds3

About tert-butyl 4-[3-(2-bromopropanoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(2-bromopropanoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137251669) has the molecular formula C19H25BrN4O4 and a molecular weight of 453.34 g/mol. Its IUPAC name is tert-butyl 4-[3-(2-bromopropanoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(2-bromopropanoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID137251669
Molecular FormulaC19H25BrN4O4
Molecular Weight453.34 g/mol
Exact Mass452.11
IUPAC Nametert-butyl 4-[3-(2-bromopropanoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(Br)C(=O)c1cnn2c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c12
InChIInChI=1S/C19H25BrN4O4/c1-11(20)16(26)13-10-21-24-14(9-15(25)22-17(13)24)12-5-7-23(8-6-12)18(27)28-19(2,3)4/h9-12H,5-8H2,1-4H3,(H,22,25)
InChIKeyDDBZEPDOMAEZCO-UHFFFAOYSA-N
XLogP3.10
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-(methylidenecarbamoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018335
tert-butyl 4-(3-carbamoyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate;2-piperidin-1-ylacetamide
CID 145075487
tert-butyl 4-[3-[[[2-methyl-2-(1,2,4-triazol-1-yl)propanoyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025818
tert-butyl 4-[5-oxo-3-[(2-oxo-3-piperidin-1-ylpropyl)carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 157365108
tert-butyl 4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137026124
tert-butyl 4-[3-[[[2-(5-methyl-1,3-thiazol-2-yl)acetyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018466
tert-butyl 4-[3-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137026113
tert-butyl 4-[3-[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137026020
tert-butyl 4-[3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025923
tert-butyl 4-[5-oxo-3-[[(2-pyridin-2-ylacetyl)amino]carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018576
tert-butyl 4-[3-[N-hydroxy-N-(4-methoxybutanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride
CID 137251728
tert-butyl 4-[5-oxo-3-[5-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025801

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2-bromopropanoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(2-bromopropanoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137251669) is tert-butyl 4-[3-(2-bromopropanoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(2-bromopropanoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(2-bromopropanoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is CC(Br)C(=O)c1cnn2c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c12.
What is the InChIKey of tert-butyl 4-[3-(2-bromopropanoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is DDBZEPDOMAEZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN4O4/c1-11(20)16(26)13-10-21-24-14(9-15(25)22-17(13)24)12-5-7-23(8-6-12)18(27)28-19(2,3)4/h9-12H,5-8H2,1-4H3,(H,22,25).
What are the key properties of tert-butyl 4-[3-(2-bromopropanoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(2-bromopropanoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 453.34 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(2-bromopropanoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137251669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).