3-bromo-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine;1-oxidopyridin-1-ium

C16H12BrN5O — CID 70527488

IUPAC3-bromo-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine;1-oxidopyridin-1-ium
SMILESBrc1cnn2c(-c3cccnc3)ccnc12.[O-][n+]1ccccc1
InChIInChI=1S/C11H7BrN4.C5H5NO/c12-9-7-15-16-10(3-5-14-11(9)16)8-2-1-4-13-6-8;7-6-4-2-1-3-5-6/h1-7H;1-5H
InChIKeyNVUBSSBEOXRRAP-UHFFFAOYSA-N
MW370.21 g/mol
LogP2.87
Rot. Bonds1

About 3-bromo-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine;1-oxidopyridin-1-ium

3-bromo-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine;1-oxidopyridin-1-ium (PubChem CID 70527488) has the molecular formula C16H12BrN5O and a molecular weight of 370.21 g/mol. Its IUPAC name is 3-bromo-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine;1-oxidopyridin-1-ium.

Molecular Properties

Compound Name3-bromo-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine;1-oxidopyridin-1-ium
PubChem CID70527488
Molecular FormulaC16H12BrN5O
Molecular Weight370.21 g/mol
Exact Mass369.02
IUPAC Name3-bromo-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine;1-oxidopyridin-1-ium
SMILESBrc1cnn2c(-c3cccnc3)ccnc12.[O-][n+]1ccccc1
InChIInChI=1S/C11H7BrN4.C5H5NO/c12-9-7-15-16-10(3-5-14-11(9)16)8-2-1-4-13-6-8;7-6-4-2-1-3-5-6/h1-7H;1-5H
InChIKeyNVUBSSBEOXRRAP-UHFFFAOYSA-N
XLogP2.87
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-chloro-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine
CID 11299190
3-(2-ethoxyethyl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine
CID 70569912
N,N-diethyl-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166249777
7-(4-phenylphenyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66497848
3-bromo-7-(2,4,6-trifluorophenyl)pyrazolo[1,5-a]pyrimidine
CID 146674023
2-ethyl-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 12766254
4-pyridin-3-ylimidazo[1,5-a]pyrimidine-8-carbonitrile
CID 13117358
7-(4-chlorophenyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66497872
7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 11149552
N-(2-cyclopropyl-2-hydroxypropyl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 126830270
1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 69132148
N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166264216

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine;1-oxidopyridin-1-ium?
The IUPAC name of 3-bromo-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine;1-oxidopyridin-1-ium (CID 70527488) is 3-bromo-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine;1-oxidopyridin-1-ium.
What is the SMILES notation for 3-bromo-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine;1-oxidopyridin-1-ium?
The canonical SMILES for 3-bromo-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine;1-oxidopyridin-1-ium is Brc1cnn2c(-c3cccnc3)ccnc12.[O-][n+]1ccccc1.
What is the InChIKey of 3-bromo-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine;1-oxidopyridin-1-ium?
The InChIKey is NVUBSSBEOXRRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN4.C5H5NO/c12-9-7-15-16-10(3-5-14-11(9)16)8-2-1-4-13-6-8;7-6-4-2-1-3-5-6/h1-7H;1-5H.
What are the key properties of 3-bromo-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine;1-oxidopyridin-1-ium?
3-bromo-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine;1-oxidopyridin-1-ium has a molecular weight of 370.21 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine;1-oxidopyridin-1-ium is sourced from PubChem (CID 70527488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).