(2'S)-2-bromo-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide

C10H12BrN5O2 — CID 171550116

IUPAC(2'S)-2-bromo-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide
SMILESNC(=O)[C@@H]1CC2(CN1)Cn1nc(Br)cc1NC2=O
InChIInChI=1S/C10H12BrN5O2/c11-6-1-7-14-9(18)10(4-16(7)15-6)2-5(8(12)17)13-3-10/h1,5,13H,2-4H2,(H2,12,17)(H,14,18)/t5-,10?/m0/s1
InChIKeyRUXXPPPLMDPCHM-FPVSGXLUSA-N
MW314.14 g/mol
LogP-0.57
Rot. Bonds1

About (2'S)-2-bromo-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide

(2'S)-2-bromo-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide (PubChem CID 171550116) has the molecular formula C10H12BrN5O2 and a molecular weight of 314.14 g/mol. Its IUPAC name is (2'S)-2-bromo-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

Compound Name(2'S)-2-bromo-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide
PubChem CID171550116
Molecular FormulaC10H12BrN5O2
Molecular Weight314.14 g/mol
Exact Mass313.02
IUPAC Name(2'S)-2-bromo-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide
SMILESNC(=O)[C@@H]1CC2(CN1)Cn1nc(Br)cc1NC2=O
InChIInChI=1S/C10H12BrN5O2/c11-6-1-7-14-9(18)10(4-16(7)15-6)2-5(8(12)17)13-3-10/h1,5,13H,2-4H2,(H2,12,17)(H,14,18)/t5-,10?/m0/s1
InChIKeyRUXXPPPLMDPCHM-FPVSGXLUSA-N
XLogP-0.57
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2'S)-2-bromo-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide?
The IUPAC name of (2'S)-2-bromo-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide (CID 171550116) is (2'S)-2-bromo-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide.
What is the SMILES notation for (2'S)-2-bromo-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide?
The canonical SMILES for (2'S)-2-bromo-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide is NC(=O)[C@@H]1CC2(CN1)Cn1nc(Br)cc1NC2=O.
What is the InChIKey of (2'S)-2-bromo-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is RUXXPPPLMDPCHM-FPVSGXLUSA-N. The full InChI is InChI=1S/C10H12BrN5O2/c11-6-1-7-14-9(18)10(4-16(7)15-6)2-5(8(12)17)13-3-10/h1,5,13H,2-4H2,(H2,12,17)(H,14,18)/t5-,10?/m0/s1.
What are the key properties of (2'S)-2-bromo-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide?
(2'S)-2-bromo-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 314.14 g/mol, XLogP of -0.57, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S)-2-bromo-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 171550116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).