tert-butyl 3-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C12H18BrN3O2 — CID 130794219

IUPACtert-butyl 3-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC1Cn2ncc(Br)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H18BrN3O2/c1-8-6-16-10(9(13)5-14-16)7-15(8)11(17)18-12(2,3)4/h5,8H,6-7H2,1-4H3
InChIKeyKYKJZWMKFYFGHC-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.78
Rot. Bonds

About tert-butyl 3-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 3-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 130794219) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is tert-butyl 3-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID130794219
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Nametert-butyl 3-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC1Cn2ncc(Br)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H18BrN3O2/c1-8-6-16-10(9(13)5-14-16)7-15(8)11(17)18-12(2,3)4/h5,8H,6-7H2,1-4H3
InChIKeyKYKJZWMKFYFGHC-UHFFFAOYSA-N
XLogP2.78
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 3-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 130794219) is tert-butyl 3-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC1Cn2ncc(Br)c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is KYKJZWMKFYFGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-8-6-16-10(9(13)5-14-16)7-15(8)11(17)18-12(2,3)4/h5,8H,6-7H2,1-4H3.
What are the key properties of tert-butyl 3-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 3-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 316.20 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 130794219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).