3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)sulfamoyl]pyrazolo[1,5-a]pyrimidin-7-amine;1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(1-hydroxypyridin-1-ium-4-yl)urea;1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridin-4-ylurea;3-bromo-5-(2-fluorophenyl)-N-(pyridin-4-ylsulfamoyl)pyrazolo[1,5-a]pyrimidin-7-amine

C70H50Br4F4N24O8S2+2 — CID 158597085

IUPAC3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)sulfamoyl]pyrazolo[1,5-a]pyrimidin-7-amine;1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(1-hydroxypyridin-1-ium-4-yl)urea;1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridin-4-ylurea;3-bromo-5-(2-fluorophenyl)-N-(pyridin-4-ylsulfamoyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO=C(Nc1cc[n+](O)cc1)Nc1cc(-c2ccccc2F)nc2c(Br)cnn12.O=C(Nc1ccncc1)Nc1cc(-c2ccccc2F)nc2c(Br)cnn12.O=S(=O)(Nc1cc[n+](O)cc1)Nc1cc(-c2ccccc2F)nc2c(Br)cnn12.O=S(=O)(Nc1ccncc1)Nc1cc(-c2ccccc2F)nc2c(Br)cnn12
InChIInChI=1S/C18H12BrFN6O2.C18H12BrFN6O.C17H12BrFN6O3S.C17H12BrFN6O2S/c19-13-10-21-26-16(24-18(27)22-11-5-7-25(28)8-6-11)9-15(23-17(13)26)12-3-1-2-4-14(12)20;19-13-10-22-26-16(25-18(27)23-11-5-7-21-8-6-11)9-15(24-17(13)26)12-3-1-2-4-14(12)20;18-13-10-20-25-16(23-29(27,28)22-11-5-7-24(26)8-6-11)9-15(21-17(13)25)12-3-1-2-4-14(12)19;18-13-10-21-25-16(24-28(26,27)23-11-5-7-20-8-6-11)9-15(22-17(13)25)12-3-1-2-4-14(12)19/h1-10,28H,(H,21,23,24,27);1-10H,(H2,21,23,25,27);1-10,26H,(H,20,21,23);1-10,24H,(H,20,23)/p+2
InChIKeyHXFPTLXVIQASNP-UHFFFAOYSA-P
MW1815.07 g/mol
LogP13.86
Rot. Bonds16

About 3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)sulfamoyl]pyrazolo[1,5-a]pyrimidin-7-amine;1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(1-hydroxypyridin-1-ium-4-yl)urea;1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridin-4-ylurea;3-bromo-5-(2-fluorophenyl)-N-(pyridin-4-ylsulfamoyl)pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)sulfamoyl]pyrazolo[1,5-a]pyrimidin-7-amine;1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(1-hydroxypyridin-1-ium-4-yl)urea;1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridin-4-ylurea;3-bromo-5-(2-fluorophenyl)-N-(pyridin-4-ylsulfamoyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 158597085) has the molecular formula C70H50Br4F4N24O8S2+2 and a molecular weight of 1815.07 g/mol. Its IUPAC name is 3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)sulfamoyl]pyrazolo[1,5-a]pyrimidin-7-amine;1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(1-hydroxypyridin-1-ium-4-yl)urea;1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridin-4-ylurea;3-bromo-5-(2-fluorophenyl)-N-(pyridin-4-ylsulfamoyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)sulfamoyl]pyrazolo[1,5-a]pyrimidin-7-amine;1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(1-hydroxypyridin-1-ium-4-yl)urea;1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridin-4-ylurea;3-bromo-5-(2-fluorophenyl)-N-(pyridin-4-ylsulfamoyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID158597085
Molecular FormulaC70H50Br4F4N24O8S2+2
Molecular Weight1815.07 g/mol
Exact Mass1810.03
IUPAC Name3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)sulfamoyl]pyrazolo[1,5-a]pyrimidin-7-amine;1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(1-hydroxypyridin-1-ium-4-yl)urea;1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridin-4-ylurea;3-bromo-5-(2-fluorophenyl)-N-(pyridin-4-ylsulfamoyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO=C(Nc1cc[n+](O)cc1)Nc1cc(-c2ccccc2F)nc2c(Br)cnn12.O=C(Nc1ccncc1)Nc1cc(-c2ccccc2F)nc2c(Br)cnn12.O=S(=O)(Nc1cc[n+](O)cc1)Nc1cc(-c2ccccc2F)nc2c(Br)cnn12.O=S(=O)(Nc1ccncc1)Nc1cc(-c2ccccc2F)nc2c(Br)cnn12
InChIInChI=1S/C18H12BrFN6O2.C18H12BrFN6O.C17H12BrFN6O3S.C17H12BrFN6O2S/c19-13-10-21-26-16(24-18(27)22-11-5-7-25(28)8-6-11)9-15(23-17(13)26)12-3-1-2-4-14(12)20;19-13-10-22-26-16(25-18(27)23-11-5-7-21-8-6-11)9-15(24-17(13)26)12-3-1-2-4-14(12)20;18-13-10-20-25-16(23-29(27,28)22-11-5-7-24(26)8-6-11)9-15(21-17(13)25)12-3-1-2-4-14(12)19;18-13-10-21-25-16(24-28(26,27)23-11-5-7-20-8-6-11)9-15(22-17(13)25)12-3-1-2-4-14(12)19/h1-10,28H,(H,21,23,24,27);1-10H,(H2,21,23,25,27);1-10,26H,(H,20,21,23);1-10,24H,(H,20,23)/p+2
InChIKeyHXFPTLXVIQASNP-UHFFFAOYSA-P
XLogP13.86
TPSA393.42 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001815.07
LogP ≤ 513.86
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_E(2)', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)sulfamoyl]pyrazolo[1,5-a]pyrimidin-7-amine;1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(1-hydroxypyridin-1-ium-4-yl)urea;1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridin-4-ylurea;3-bromo-5-(2-fluorophenyl)-N-(pyridin-4-ylsulfamoyl)pyrazolo[1,5-a]pyrimidin-7-amine with MolForge

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Related Compounds

3-bromo-5-(oxan-4-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-phenyl-3-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-phenyl-N-(pyridin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 159700391
3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 143441551
1-[5-(3-Aminotriazolo[1,5-a]pyridin-4-yl)pyrazin-2-yl]-3-(2-fluoro-5-methylphenyl)urea;1-[2-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyrimidin-5-yl]-3-(2-fluoro-5-methylphenyl)urea;1-[3-(3-aminotriazolo[1,5-a]pyridin-4-yl)-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)urea;ethane
CID 144758342
5-cyclohexyl-3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-ethyl-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 145502241
3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;N-[4-[[[3-bromo-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;N-[4-[[[3-bromo-5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide
CID 157069625
3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(oxan-4-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-ethyl-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-ethyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 157139356
3-bromo-5-(4-fluorophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[3-bromo-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]carbamate
CID 157221714
3-bromo-N-[(1-hydroxy-6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-hydroxy-6-pyrrolidin-1-ylpyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 157231732
4-[[(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-1H-pyridin-2-one;5-[[(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-1H-pyridin-2-one;5-[[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-1H-pyridin-2-one;4-[[(3-ethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-1H-pyridin-2-one
CID 157277333
3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile
CID 157343144
4-[[(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-1H-pyridin-2-one;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1H-pyridin-2-one;3-bromo-5-(2-fluorophenyl)-N-(pyrimidin-5-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;4-[[(3-ethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-1H-pyridin-2-one
CID 157451304
N-[(6-amino-3-pyridinyl)methyl]-3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-amine;N-[(6-amino-3-pyridinyl)methyl]-3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;N-[(6-amino-3-pyridinyl)methyl]-3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-ethyl-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 157801836

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)sulfamoyl]pyrazolo[1,5-a]pyrimidin-7-amine;1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(1-hydroxypyridin-1-ium-4-yl)urea;1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridin-4-ylurea;3-bromo-5-(2-fluorophenyl)-N-(pyridin-4-ylsulfamoyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)sulfamoyl]pyrazolo[1,5-a]pyrimidin-7-amine;1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(1-hydroxypyridin-1-ium-4-yl)urea;1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridin-4-ylurea;3-bromo-5-(2-fluorophenyl)-N-(pyridin-4-ylsulfamoyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 158597085) is 3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)sulfamoyl]pyrazolo[1,5-a]pyrimidin-7-amine;1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(1-hydroxypyridin-1-ium-4-yl)urea;1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridin-4-ylurea;3-bromo-5-(2-fluorophenyl)-N-(pyridin-4-ylsulfamoyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)sulfamoyl]pyrazolo[1,5-a]pyrimidin-7-amine;1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(1-hydroxypyridin-1-ium-4-yl)urea;1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridin-4-ylurea;3-bromo-5-(2-fluorophenyl)-N-(pyridin-4-ylsulfamoyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)sulfamoyl]pyrazolo[1,5-a]pyrimidin-7-amine;1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(1-hydroxypyridin-1-ium-4-yl)urea;1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridin-4-ylurea;3-bromo-5-(2-fluorophenyl)-N-(pyridin-4-ylsulfamoyl)pyrazolo[1,5-a]pyrimidin-7-amine is O=C(Nc1cc[n+](O)cc1)Nc1cc(-c2ccccc2F)nc2c(Br)cnn12.O=C(Nc1ccncc1)Nc1cc(-c2ccccc2F)nc2c(Br)cnn12.O=S(=O)(Nc1cc[n+](O)cc1)Nc1cc(-c2ccccc2F)nc2c(Br)cnn12.O=S(=O)(Nc1ccncc1)Nc1cc(-c2ccccc2F)nc2c(Br)cnn12.
What is the InChIKey of 3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)sulfamoyl]pyrazolo[1,5-a]pyrimidin-7-amine;1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(1-hydroxypyridin-1-ium-4-yl)urea;1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridin-4-ylurea;3-bromo-5-(2-fluorophenyl)-N-(pyridin-4-ylsulfamoyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is HXFPTLXVIQASNP-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H12BrFN6O2.C18H12BrFN6O.C17H12BrFN6O3S.C17H12BrFN6O2S/c19-13-10-21-26-16(24-18(27)22-11-5-7-25(28)8-6-11)9-15(23-17(13)26)12-3-1-2-4-14(12)20;19-13-10-22-26-16(25-18(27)23-11-5-7-21-8-6-11)9-15(24-17(13)26)12-3-1-2-4-14(12)20;18-13-10-20-25-16(23-29(27,28)22-11-5-7-24(26)8-6-11)9-15(21-17(13)25)12-3-1-2-4-14(12)19;18-13-10-21-25-16(24-28(26,27)23-11-5-7-20-8-6-11)9-15(22-17(13)25)12-3-1-2-4-14(12)19/h1-10,28H,(H,21,23,24,27);1-10H,(H2,21,23,25,27);1-10,26H,(H,20,21,23);1-10,24H,(H,20,23)/p+2.
What are the key properties of 3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)sulfamoyl]pyrazolo[1,5-a]pyrimidin-7-amine;1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(1-hydroxypyridin-1-ium-4-yl)urea;1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridin-4-ylurea;3-bromo-5-(2-fluorophenyl)-N-(pyridin-4-ylsulfamoyl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)sulfamoyl]pyrazolo[1,5-a]pyrimidin-7-amine;1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(1-hydroxypyridin-1-ium-4-yl)urea;1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridin-4-ylurea;3-bromo-5-(2-fluorophenyl)-N-(pyridin-4-ylsulfamoyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 1815.07 g/mol, XLogP of 13.86, 16 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)sulfamoyl]pyrazolo[1,5-a]pyrimidin-7-amine;1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(1-hydroxypyridin-1-ium-4-yl)urea;1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridin-4-ylurea;3-bromo-5-(2-fluorophenyl)-N-(pyridin-4-ylsulfamoyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 158597085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).