tert-butyl 3-[[1-(5-bromo-2-pyridinyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C20H24BrN5O3 — CID 155255915

IUPACtert-butyl 3-[[1-(5-bromo-2-pyridinyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2ncc(C(=O)NC3(c4ccc(Br)cn4)CC3)c2C1
InChIInChI=1S/C20H24BrN5O3/c1-19(2,3)29-18(28)25-8-9-26-15(12-25)14(11-23-26)17(27)24-20(6-7-20)16-5-4-13(21)10-22-16/h4-5,10-11H,6-9,12H2,1-3H3,(H,24,27)
InChIKeyOOZUNGRMGWKJHX-UHFFFAOYSA-N
MW462.35 g/mol
LogP3.21
Rot. Bonds3

About tert-butyl 3-[[1-(5-bromo-2-pyridinyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 3-[[1-(5-bromo-2-pyridinyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 155255915) has the molecular formula C20H24BrN5O3 and a molecular weight of 462.35 g/mol. Its IUPAC name is tert-butyl 3-[[1-(5-bromo-2-pyridinyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-(5-bromo-2-pyridinyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID155255915
Molecular FormulaC20H24BrN5O3
Molecular Weight462.35 g/mol
Exact Mass461.11
IUPAC Nametert-butyl 3-[[1-(5-bromo-2-pyridinyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2ncc(C(=O)NC3(c4ccc(Br)cn4)CC3)c2C1
InChIInChI=1S/C20H24BrN5O3/c1-19(2,3)29-18(28)25-8-9-26-15(12-25)14(11-23-26)17(27)24-20(6-7-20)16-5-4-13(21)10-22-16/h4-5,10-11H,6-9,12H2,1-3H3,(H,24,27)
InChIKeyOOZUNGRMGWKJHX-UHFFFAOYSA-N
XLogP3.21
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-(5-bromo-2-pyridinyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 3-[[1-(5-bromo-2-pyridinyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 155255915) is tert-butyl 3-[[1-(5-bromo-2-pyridinyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-(5-bromo-2-pyridinyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-(5-bromo-2-pyridinyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC(C)(C)OC(=O)N1CCn2ncc(C(=O)NC3(c4ccc(Br)cn4)CC3)c2C1.
What is the InChIKey of tert-butyl 3-[[1-(5-bromo-2-pyridinyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is OOZUNGRMGWKJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5O3/c1-19(2,3)29-18(28)25-8-9-26-15(12-25)14(11-23-26)17(27)24-20(6-7-20)16-5-4-13(21)10-22-16/h4-5,10-11H,6-9,12H2,1-3H3,(H,24,27).
What are the key properties of tert-butyl 3-[[1-(5-bromo-2-pyridinyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 3-[[1-(5-bromo-2-pyridinyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 462.35 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-(5-bromo-2-pyridinyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 155255915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).