[5-(3-bromo-4-oxo-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl)-4-hydroxy-2-methylpentan-2-yl]-methylsulfanium

C18H24BrN4O2S+ — CID 163735846

IUPAC[5-(3-bromo-4-oxo-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl)-4-hydroxy-2-methylpentan-2-yl]-methylsulfanium
SMILESC[SH+]C(C)(C)CC(O)CN1CCn2nc(-c3ccncc3)c(Br)c2C1=O
InChIInChI=1S/C18H23BrN4O2S/c1-18(2,26-3)10-13(24)11-22-8-9-23-16(17(22)25)14(19)15(21-23)12-4-6-20-7-5-12/h4-7,13,24H,8-11H2,1-3H3/p+1
InChIKeyLDMXQFPJIHJZRQ-UHFFFAOYSA-O
MW440.39 g/mol
LogP2.14
Rot. Bonds6

About [5-(3-bromo-4-oxo-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl)-4-hydroxy-2-methylpentan-2-yl]-methylsulfanium

[5-(3-bromo-4-oxo-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl)-4-hydroxy-2-methylpentan-2-yl]-methylsulfanium (PubChem CID 163735846) has the molecular formula C18H24BrN4O2S+ and a molecular weight of 440.39 g/mol. Its IUPAC name is [5-(3-bromo-4-oxo-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl)-4-hydroxy-2-methylpentan-2-yl]-methylsulfanium.

Molecular Properties

Compound Name[5-(3-bromo-4-oxo-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl)-4-hydroxy-2-methylpentan-2-yl]-methylsulfanium
PubChem CID163735846
Molecular FormulaC18H24BrN4O2S+
Molecular Weight440.39 g/mol
Exact Mass439.08
IUPAC Name[5-(3-bromo-4-oxo-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl)-4-hydroxy-2-methylpentan-2-yl]-methylsulfanium
SMILESC[SH+]C(C)(C)CC(O)CN1CCn2nc(-c3ccncc3)c(Br)c2C1=O
InChIInChI=1S/C18H23BrN4O2S/c1-18(2,26-3)10-13(24)11-22-8-9-23-16(17(22)25)14(19)15(21-23)12-4-6-20-7-5-12/h4-7,13,24H,8-11H2,1-3H3/p+1
InChIKeyLDMXQFPJIHJZRQ-UHFFFAOYSA-O
XLogP2.14
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [5-(3-bromo-4-oxo-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl)-4-hydroxy-2-methylpentan-2-yl]-methylsulfanium with MolForge

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Related Compounds

3-bromo-5-(2-hydroxyethyl)-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 118408004
5-(2,3-dihydroxypropyl)-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 118408013
3-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-5-(2-hydroxypropyl)-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 118408333
2-[4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetic acid
CID 129257861
3-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-5-(2-hydroxyethyl)-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 118408190
3-bromo-2-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 126455423
5-(2-hydroxyethyl)-3-[4-[[4-(1-hydroxypropan-2-yl)phenyl]methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 118408122
5-(2-hydroxyethyl)-3-[4-[(3-hydroxy-4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 118408298
5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[4-[(2,6-difluoro-4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 140792082
tert-butyl 4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118408001
3-bromo-7-(2-methoxyethyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 163235478
1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carboxylic acid
CID 61265090

Frequently Asked Questions

What is the IUPAC name of [5-(3-bromo-4-oxo-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl)-4-hydroxy-2-methylpentan-2-yl]-methylsulfanium?
The IUPAC name of [5-(3-bromo-4-oxo-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl)-4-hydroxy-2-methylpentan-2-yl]-methylsulfanium (CID 163735846) is [5-(3-bromo-4-oxo-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl)-4-hydroxy-2-methylpentan-2-yl]-methylsulfanium.
What is the SMILES notation for [5-(3-bromo-4-oxo-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl)-4-hydroxy-2-methylpentan-2-yl]-methylsulfanium?
The canonical SMILES for [5-(3-bromo-4-oxo-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl)-4-hydroxy-2-methylpentan-2-yl]-methylsulfanium is C[SH+]C(C)(C)CC(O)CN1CCn2nc(-c3ccncc3)c(Br)c2C1=O.
What is the InChIKey of [5-(3-bromo-4-oxo-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl)-4-hydroxy-2-methylpentan-2-yl]-methylsulfanium?
The InChIKey is LDMXQFPJIHJZRQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23BrN4O2S/c1-18(2,26-3)10-13(24)11-22-8-9-23-16(17(22)25)14(19)15(21-23)12-4-6-20-7-5-12/h4-7,13,24H,8-11H2,1-3H3/p+1.
What are the key properties of [5-(3-bromo-4-oxo-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl)-4-hydroxy-2-methylpentan-2-yl]-methylsulfanium?
[5-(3-bromo-4-oxo-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl)-4-hydroxy-2-methylpentan-2-yl]-methylsulfanium has a molecular weight of 440.39 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-bromo-4-oxo-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl)-4-hydroxy-2-methylpentan-2-yl]-methylsulfanium is sourced from PubChem (CID 163735846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).