6-bromo-N-(3-morpholin-4-ium-4-ylpropyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C14H19BrN5O2+ — CID 7367024

IUPAC6-bromo-N-(3-morpholin-4-ium-4-ylpropyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCCC[NH+]1CCOCC1)c1cc2ncc(Br)cn2n1
InChIInChI=1S/C14H18BrN5O2/c15-11-9-17-13-8-12(18-20(13)10-11)14(21)16-2-1-3-19-4-6-22-7-5-19/h8-10H,1-7H2,(H,16,21)/p+1
InChIKeyYCQASRBWRKBWSO-UHFFFAOYSA-O
MW369.24 g/mol
LogP-0.47
Rot. Bonds5

About 6-bromo-N-(3-morpholin-4-ium-4-ylpropyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

6-bromo-N-(3-morpholin-4-ium-4-ylpropyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 7367024) has the molecular formula C14H19BrN5O2+ and a molecular weight of 369.24 g/mol. Its IUPAC name is 6-bromo-N-(3-morpholin-4-ium-4-ylpropyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(3-morpholin-4-ium-4-ylpropyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID7367024
Molecular FormulaC14H19BrN5O2+
Molecular Weight369.24 g/mol
Exact Mass368.07
IUPAC Name6-bromo-N-(3-morpholin-4-ium-4-ylpropyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCCC[NH+]1CCOCC1)c1cc2ncc(Br)cn2n1
InChIInChI=1S/C14H18BrN5O2/c15-11-9-17-13-8-12(18-20(13)10-11)14(21)16-2-1-3-19-4-6-22-7-5-19/h8-10H,1-7H2,(H,16,21)/p+1
InChIKeyYCQASRBWRKBWSO-UHFFFAOYSA-O
XLogP-0.47
TPSA72.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(3-morpholin-4-ium-4-ylpropyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 6-bromo-N-(3-morpholin-4-ium-4-ylpropyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 7367024) is 6-bromo-N-(3-morpholin-4-ium-4-ylpropyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 6-bromo-N-(3-morpholin-4-ium-4-ylpropyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 6-bromo-N-(3-morpholin-4-ium-4-ylpropyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCCC[NH+]1CCOCC1)c1cc2ncc(Br)cn2n1.
What is the InChIKey of 6-bromo-N-(3-morpholin-4-ium-4-ylpropyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is YCQASRBWRKBWSO-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18BrN5O2/c15-11-9-17-13-8-12(18-20(13)10-11)14(21)16-2-1-3-19-4-6-22-7-5-19/h8-10H,1-7H2,(H,16,21)/p+1.
What are the key properties of 6-bromo-N-(3-morpholin-4-ium-4-ylpropyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
6-bromo-N-(3-morpholin-4-ium-4-ylpropyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 369.24 g/mol, XLogP of -0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(3-morpholin-4-ium-4-ylpropyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 7367024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).