ethyl 3-bromo-2-tert-butyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate

C13H20BrN3O2 — CID 136839422

IUPACethyl 3-bromo-2-tert-butyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1CNc2c(Br)c(C(C)(C)C)nn2C1
InChIInChI=1S/C13H20BrN3O2/c1-5-19-12(18)8-6-15-11-9(14)10(13(2,3)4)16-17(11)7-8/h8,15H,5-7H2,1-4H3
InChIKeyWCJMCWBZGFQFDO-UHFFFAOYSA-N
MW330.23 g/mol
LogP2.55
Rot. Bonds2

About ethyl 3-bromo-2-tert-butyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 3-bromo-2-tert-butyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136839422) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is ethyl 3-bromo-2-tert-butyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-2-tert-butyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136839422
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Nameethyl 3-bromo-2-tert-butyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1CNc2c(Br)c(C(C)(C)C)nn2C1
InChIInChI=1S/C13H20BrN3O2/c1-5-19-12(18)8-6-15-11-9(14)10(13(2,3)4)16-17(11)7-8/h8,15H,5-7H2,1-4H3
InChIKeyWCJMCWBZGFQFDO-UHFFFAOYSA-N
XLogP2.55
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-bromo-2-carbamoyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136841899
ethyl 3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene-10-carboxylate
CID 136841316
ethyl 2-methyl-3-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136840480
ethyl 2-(2,2-dimethylpropyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136841054
ethyl 2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136838855
ethyl 2-(4-hydroxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136839558
ethyl (7R)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate
CID 124708283
ethyl 6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepine-6-carboxylate
CID 131439688
ethyl (3R,5S)-5-tert-butyl-1-methylpiperidine-3-carboxylate
CID 158572846
5-O-tert-butyl 7-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5,7-dicarboxylate
CID 171397511
ethyl (3S)-8-bromo-1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 67755456
lithium;ethyl 3,4-dimethylcyclopent-3-ene-1-carboxylate;chloride
CID 139342927

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-2-tert-butyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-bromo-2-tert-butyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 136839422) is ethyl 3-bromo-2-tert-butyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-bromo-2-tert-butyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-bromo-2-tert-butyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1CNc2c(Br)c(C(C)(C)C)nn2C1.
What is the InChIKey of ethyl 3-bromo-2-tert-butyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is WCJMCWBZGFQFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-5-19-12(18)8-6-15-11-9(14)10(13(2,3)4)16-17(11)7-8/h8,15H,5-7H2,1-4H3.
What are the key properties of ethyl 3-bromo-2-tert-butyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 3-bromo-2-tert-butyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 330.23 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-2-tert-butyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136839422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).