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

C21H26BrN5O3 — CID 155255377

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 3-[[1-(3-bromo-2-pyridinyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCN(C(=O)c1cnn2c1CN(C(=O)OC(C)(C)C)CC2)C1(c2ncccc2Br)CC1
InChIInChI=1S/C21H26BrN5O3/c1-20(2,3)30-19(29)26-10-11-27-16(13-26)14(12-24-27)18(28)25(4)21(7-8-21)17-15(22)6-5-9-23-17/h5-6,9,12H,7-8,10-11,13H2,1-4H3
InChIKeyKWCBPQVYVFRTRR-UHFFFAOYSA-N
MW476.38 g/mol
LogP3.55
Rot. Bonds3

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

Tert-butyl 3-[[1-(3-bromo-2-pyridinyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 155255377) has the molecular formula C21H26BrN5O3 and a molecular weight of 476.38 g/mol. Its IUPAC name is tert-butyl 3-[[1-(3-bromo-2-pyridinyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound NameTert-butyl 3-[[1-(3-bromo-2-pyridinyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID155255377
Molecular FormulaC21H26BrN5O3
Molecular Weight476.38 g/mol
Exact Mass475.12
IUPAC Nametert-butyl 3-[[1-(3-bromo-2-pyridinyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCN(C(=O)c1cnn2c1CN(C(=O)OC(C)(C)C)CC2)C1(c2ncccc2Br)CC1
InChIInChI=1S/C21H26BrN5O3/c1-20(2,3)30-19(29)26-10-11-27-16(13-26)14(12-24-27)18(28)25(4)21(7-8-21)17-15(22)6-5-9-23-17/h5-6,9,12H,7-8,10-11,13H2,1-4H3
InChIKeyKWCBPQVYVFRTRR-UHFFFAOYSA-N
XLogP3.55
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-[[1-(3-bromo-2-pyridinyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of Tert-butyl 3-[[1-(3-bromo-2-pyridinyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 155255377) is tert-butyl 3-[[1-(3-bromo-2-pyridinyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for Tert-butyl 3-[[1-(3-bromo-2-pyridinyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for Tert-butyl 3-[[1-(3-bromo-2-pyridinyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CN(C(=O)c1cnn2c1CN(C(=O)OC(C)(C)C)CC2)C1(c2ncccc2Br)CC1.
What is the InChIKey of Tert-butyl 3-[[1-(3-bromo-2-pyridinyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is KWCBPQVYVFRTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN5O3/c1-20(2,3)30-19(29)26-10-11-27-16(13-26)14(12-24-27)18(28)25(4)21(7-8-21)17-15(22)6-5-9-23-17/h5-6,9,12H,7-8,10-11,13H2,1-4H3.
What are the key properties of Tert-butyl 3-[[1-(3-bromo-2-pyridinyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
Tert-butyl 3-[[1-(3-bromo-2-pyridinyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 476.38 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 3-[[1-(3-bromo-2-pyridinyl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 155255377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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