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

C19H15BrFN6O2+ — CID 58683847

IUPAC1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-[(1-hydroxypyridin-1-ium-4-yl)methyl]urea
SMILESO=C(NCc1cc[n+](O)cc1)Nc1cc(-c2ccccc2F)nc2c(Br)cnn12
InChIInChI=1S/C19H14BrFN6O2/c20-14-11-23-27-17(25-19(28)22-10-12-5-7-26(29)8-6-12)9-16(24-18(14)27)13-3-1-2-4-15(13)21/h1-9,11H,10H2,(H2-,22,23,24,25,28,29)/p+1
InChIKeyKYKHJKKUJASZAH-UHFFFAOYSA-O
MW458.27 g/mol
LogP3.14
Rot. Bonds4

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

1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-[(1-hydroxypyridin-1-ium-4-yl)methyl]urea (PubChem CID 58683847) has the molecular formula C19H15BrFN6O2+ and a molecular weight of 458.27 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)methyl]urea.

Molecular Properties

Compound Name1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-[(1-hydroxypyridin-1-ium-4-yl)methyl]urea
PubChem CID58683847
Molecular FormulaC19H15BrFN6O2+
Molecular Weight458.27 g/mol
Exact Mass457.04
IUPAC Name1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-[(1-hydroxypyridin-1-ium-4-yl)methyl]urea
SMILESO=C(NCc1cc[n+](O)cc1)Nc1cc(-c2ccccc2F)nc2c(Br)cnn12
InChIInChI=1S/C19H14BrFN6O2/c20-14-11-23-27-17(25-19(28)22-10-12-5-7-26(29)8-6-12)9-16(24-18(14)27)13-3-1-2-4-15(13)21/h1-9,11H,10H2,(H2-,22,23,24,25,28,29)/p+1
InChIKeyKYKHJKKUJASZAH-UHFFFAOYSA-O
XLogP3.14
TPSA95.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.27
LogP ≤ 53.14
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

Riociguat
CID 11304743
Nelociguat
CID 11690019
3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo(1,5-a)pyrimidin-7-amine
CID 10042950
3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 10249180
3-bromo-5-phenyl-N-(pyrimidin-5-ylmethyl)pyrazolo(1,5-a)pyridin-7-amine
CID 10317619
3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo(1,5-a)pyrimidin-7-amine
CID 10339710
3-((3-Bromo-5-o-tolylpyrazolo(1,5-a)pyrimidin-7-ylamino)methyl)pyridine 1-oxide
CID 11304412
5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066096
(5-Phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol
CID 21066379
N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo(1,5-a)pyrimidin-7-amine
CID 44629554
2-{3-Phenylpyrazolo[1,5-a]pyrimidin-6-yl}pyridine
CID 5329461
5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 23586143

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)methyl]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)methyl]urea (CID 58683847) is 1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-[(1-hydroxypyridin-1-ium-4-yl)methyl]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)methyl]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)methyl]urea is O=C(NCc1cc[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)methyl]urea?
The InChIKey is KYKHJKKUJASZAH-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H14BrFN6O2/c20-14-11-23-27-17(25-19(28)22-10-12-5-7-26(29)8-6-12)9-16(24-18(14)27)13-3-1-2-4-15(13)21/h1-9,11H,10H2,(H2-,22,23,24,25,28,29)/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)methyl]urea?
1-[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-[(1-hydroxypyridin-1-ium-4-yl)methyl]urea has a molecular weight of 458.27 g/mol, XLogP of 3.14, 4 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)methyl]urea is sourced from PubChem (CID 58683847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).