4-(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)-2-chloroquinoline;4-(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)-1-oxidoquinolin-1-ium

C30H17Br2ClN8O — CID 157050325

IUPAC4-(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)-2-chloroquinoline;4-(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)-1-oxidoquinolin-1-ium
SMILESClc1cc(-c2cnn3cc(Br)cnc23)c2ccccc2n1.[O-][n+]1ccc(-c2cnn3cc(Br)cnc23)c2ccccc21
InChIInChI=1S/C15H8BrClN4.C15H9BrN4O/c16-9-6-18-15-12(7-19-21(15)8-9)11-5-14(17)20-13-4-2-1-3-10(11)13;16-10-7-17-15-13(8-18-19(15)9-10)11-5-6-20(21)14-4-2-1-3-12(11)14/h1-8H;1-9H
InChIKeyAACWOGBDKSIOAL-UHFFFAOYSA-N
MW700.78 g/mol
LogP7.31
Rot. Bonds2

About 4-(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)-2-chloroquinoline;4-(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)-1-oxidoquinolin-1-ium

4-(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)-2-chloroquinoline;4-(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)-1-oxidoquinolin-1-ium (PubChem CID 157050325) has the molecular formula C30H17Br2ClN8O and a molecular weight of 700.78 g/mol. Its IUPAC name is 4-(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)-2-chloroquinoline;4-(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)-1-oxidoquinolin-1-ium.

Molecular Properties

Compound Name4-(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)-2-chloroquinoline;4-(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)-1-oxidoquinolin-1-ium
PubChem CID157050325
Molecular FormulaC30H17Br2ClN8O
Molecular Weight700.78 g/mol
Exact Mass697.96
IUPAC Name4-(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)-2-chloroquinoline;4-(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)-1-oxidoquinolin-1-ium
SMILESClc1cc(-c2cnn3cc(Br)cnc23)c2ccccc2n1.[O-][n+]1ccc(-c2cnn3cc(Br)cnc23)c2ccccc21
InChIInChI=1S/C15H8BrClN4.C15H9BrN4O/c16-9-6-18-15-12(7-19-21(15)8-9)11-5-14(17)20-13-4-2-1-3-10(11)13;16-10-7-17-15-13(8-18-19(15)9-10)11-5-6-20(21)14-4-2-1-3-12(11)14/h1-8H;1-9H
InChIKeyAACWOGBDKSIOAL-UHFFFAOYSA-N
XLogP7.31
TPSA100.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.78
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-Chloro-4-(6-(4-(piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline
CID 44223299
4-(6-Phenylpyrazolo[1,5-a]pyrimidin-3-yl)quinoline
CID 44223354
6-Chloro-7-fluoro-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 142464144
3-[7-[4-(Pyridin-3-ylmethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-5-yl]quinoline
CID 49790981
2-[3-(4-Chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]quinoline
CID 71482681
1-[1-(6-Chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 164520909
1-[1-(6-Chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 164520946
1-[1-(6-Chloro-1-quinolin-7-ylindazol-3-yl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 164520962
3-Pyridin-3-yl-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 58515204
2-(2-Quinolin-2-ylethyl)-[1,2,4]triazolo[5,1-f][1,6]naphthyridine
CID 70117282
2-Chloro-4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 86275249
4-[6-(3-Chloro-4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 117603078

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)-2-chloroquinoline;4-(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)-1-oxidoquinolin-1-ium?
The IUPAC name of 4-(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)-2-chloroquinoline;4-(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)-1-oxidoquinolin-1-ium (CID 157050325) is 4-(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)-2-chloroquinoline;4-(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)-1-oxidoquinolin-1-ium.
What is the SMILES notation for 4-(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)-2-chloroquinoline;4-(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)-1-oxidoquinolin-1-ium?
The canonical SMILES for 4-(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)-2-chloroquinoline;4-(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)-1-oxidoquinolin-1-ium is Clc1cc(-c2cnn3cc(Br)cnc23)c2ccccc2n1.[O-][n+]1ccc(-c2cnn3cc(Br)cnc23)c2ccccc21.
What is the InChIKey of 4-(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)-2-chloroquinoline;4-(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)-1-oxidoquinolin-1-ium?
The InChIKey is AACWOGBDKSIOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrClN4.C15H9BrN4O/c16-9-6-18-15-12(7-19-21(15)8-9)11-5-14(17)20-13-4-2-1-3-10(11)13;16-10-7-17-15-13(8-18-19(15)9-10)11-5-6-20(21)14-4-2-1-3-12(11)14/h1-8H;1-9H.
What are the key properties of 4-(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)-2-chloroquinoline;4-(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)-1-oxidoquinolin-1-ium?
4-(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)-2-chloroquinoline;4-(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)-1-oxidoquinolin-1-ium has a molecular weight of 700.78 g/mol, XLogP of 7.31, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)-2-chloroquinoline;4-(6-bromopyrazolo[1,5-a]pyrimidin-3-yl)-1-oxidoquinolin-1-ium is sourced from PubChem (CID 157050325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).