1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(1-hydroxypyridin-1-ium-4-yl)urea

C18H13BrFN6O2+ — CID 23544826

IUPAC1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(1-hydroxypyridin-1-ium-4-yl)urea
SMILESO=C(Nc1cc[n+](O)cc1)Nc1cc(-c2ccccc2F)nc2c(Br)cnn12
InChIInChI=1S/C18H12BrFN6O2/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/h1-10,28H,(H,21,23,24,27)/p+1
InChIKeyUTCMVPPKSJHIFB-UHFFFAOYSA-O
MW444.24 g/mol
LogP3.47
Rot. Bonds3

About 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-(1-hydroxypyridin-1-ium-4-yl)urea (PubChem CID 23544826) has the molecular formula C18H13BrFN6O2+ and a molecular weight of 444.24 g/mol. Its IUPAC name is 1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(1-hydroxypyridin-1-ium-4-yl)urea.

Molecular Properties

Compound Name1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(1-hydroxypyridin-1-ium-4-yl)urea
PubChem CID23544826
Molecular FormulaC18H13BrFN6O2+
Molecular Weight444.24 g/mol
Exact Mass443.03
IUPAC Name1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(1-hydroxypyridin-1-ium-4-yl)urea
SMILESO=C(Nc1cc[n+](O)cc1)Nc1cc(-c2ccccc2F)nc2c(Br)cnn12
InChIInChI=1S/C18H12BrFN6O2/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/h1-10,28H,(H,21,23,24,27)/p+1
InChIKeyUTCMVPPKSJHIFB-UHFFFAOYSA-O
XLogP3.47
TPSA95.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.24
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066966
methyl 3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 19916146
1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3,4-difluorophenyl)urea
CID 21065390
4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-cyclopentylbenzamide
CID 21066325
4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-cyclobutylbenzamide
CID 21066324
1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-(4-fluorophenyl)urea
CID 21065489
1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(4-fluorophenyl)urea
CID 21065551
1-[2-[[3-bromo-5-[2-(cyclopropen-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-(2-fluorophenyl)urea
CID 142871434
[4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]sulfonylformonitrile
CID 143090058
1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3-methylphenyl)urea
CID 21065800
5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one
CID 21066405
1-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-[(3-fluorophenyl)methyl]urea
CID 21065325

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(1-hydroxypyridin-1-ium-4-yl)urea?
The IUPAC name of 1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(1-hydroxypyridin-1-ium-4-yl)urea (CID 23544826) is 1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(1-hydroxypyridin-1-ium-4-yl)urea.
What is the SMILES notation for 1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(1-hydroxypyridin-1-ium-4-yl)urea?
The canonical SMILES for 1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(1-hydroxypyridin-1-ium-4-yl)urea is O=C(Nc1cc[n+](O)cc1)Nc1cc(-c2ccccc2F)nc2c(Br)cnn12.
What is the InChIKey of 1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(1-hydroxypyridin-1-ium-4-yl)urea?
The InChIKey is UTCMVPPKSJHIFB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H12BrFN6O2/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/h1-10,28H,(H,21,23,24,27)/p+1.
What are the key properties of 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-(1-hydroxypyridin-1-ium-4-yl)urea has a molecular weight of 444.24 g/mol, XLogP of 3.47, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(1-hydroxypyridin-1-ium-4-yl)urea is sourced from PubChem (CID 23544826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).