6-bromo-N-(3-methylpent-1-yn-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C13H13BrN4O — CID 5019178

IUPAC6-bromo-N-(3-methylpent-1-yn-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESC#CC(C)(CC)NC(=O)c1cc2ncc(Br)cn2n1
InChIInChI=1S/C13H13BrN4O/c1-4-13(3,5-2)16-12(19)10-6-11-15-7-9(14)8-18(11)17-10/h1,6-8H,5H2,2-3H3,(H,16,19)
InChIKeyMRGNBIZIRGAQCO-UHFFFAOYSA-N
MW321.18 g/mol
LogP2.02
Rot. Bonds3

About 6-bromo-N-(3-methylpent-1-yn-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

6-bromo-N-(3-methylpent-1-yn-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 5019178) has the molecular formula C13H13BrN4O and a molecular weight of 321.18 g/mol. Its IUPAC name is 6-bromo-N-(3-methylpent-1-yn-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(3-methylpent-1-yn-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID5019178
Molecular FormulaC13H13BrN4O
Molecular Weight321.18 g/mol
Exact Mass320.03
IUPAC Name6-bromo-N-(3-methylpent-1-yn-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESC#CC(C)(CC)NC(=O)c1cc2ncc(Br)cn2n1
InChIInChI=1S/C13H13BrN4O/c1-4-13(3,5-2)16-12(19)10-6-11-15-7-9(14)8-18(11)17-10/h1,6-8H,5H2,2-3H3,(H,16,19)
InChIKeyMRGNBIZIRGAQCO-UHFFFAOYSA-N
XLogP2.02
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.18
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-bromo-N-[1-(4-methylphenyl)propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4867883
6-bromo-2-propylpyrazolo[1,5-a]pyrimidine
CID 104619391
6-bromo-N-(3-morpholin-4-ium-4-ylpropyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 7367024
6-bromo-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19581163
5-(4-chlorophenyl)-N-(3-methylpent-1-yn-3-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3914662
ethyl 1-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidine-4-carboxylate
CID 4775673
3,4,5-trimethoxy-N-[(3S)-3-methylpent-1-yn-3-yl]benzamide
CID 709973
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-morpholin-4-ylmethanone
CID 689338
4-fluoro-N-(3-methylpent-1-yn-3-yl)benzamide
CID 3916831
5-bromo-N-(1-hydroxy-2-methylbutan-2-yl)pyridine-2-carboxamide
CID 64555627
6-bromo-2-methoxypyrazolo[1,5-a]pyrimidine
CID 126838623
5-(4-bromophenyl)-3-chloro-N-[(3S)-3-methylpent-1-yn-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1262200

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(3-methylpent-1-yn-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 6-bromo-N-(3-methylpent-1-yn-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 5019178) is 6-bromo-N-(3-methylpent-1-yn-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 6-bromo-N-(3-methylpent-1-yn-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 6-bromo-N-(3-methylpent-1-yn-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is C#CC(C)(CC)NC(=O)c1cc2ncc(Br)cn2n1.
What is the InChIKey of 6-bromo-N-(3-methylpent-1-yn-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is MRGNBIZIRGAQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O/c1-4-13(3,5-2)16-12(19)10-6-11-15-7-9(14)8-18(11)17-10/h1,6-8H,5H2,2-3H3,(H,16,19).
What are the key properties of 6-bromo-N-(3-methylpent-1-yn-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
6-bromo-N-(3-methylpent-1-yn-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 321.18 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(3-methylpent-1-yn-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 5019178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).