3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-2-methyl-5-(1-methylpyrazol-4-yl)-1H-triazolo[4,5-b]pyrazine

C20H18BrN9 — CID 70919114

IUPAC3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-2-methyl-5-(1-methylpyrazol-4-yl)-1H-triazolo[4,5-b]pyrazine
SMILESCN1Nc2ncc(-c3cnn(C)c3)nc2N1Cc1cccc(-c2ncc(Br)cn2)c1
InChIInChI=1S/C20H18BrN9/c1-28-12-15(7-25-28)17-10-24-19-20(26-17)30(29(2)27-19)11-13-4-3-5-14(6-13)18-22-8-16(21)9-23-18/h3-10,12H,11H2,1-2H3,(H,24,27)
InChIKeyDEIPMHZLLRHZTH-UHFFFAOYSA-N
MW464.33 g/mol
LogP3.29
Rot. Bonds4

About 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-2-methyl-5-(1-methylpyrazol-4-yl)-1H-triazolo[4,5-b]pyrazine

3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-2-methyl-5-(1-methylpyrazol-4-yl)-1H-triazolo[4,5-b]pyrazine (PubChem CID 70919114) has the molecular formula C20H18BrN9 and a molecular weight of 464.33 g/mol. Its IUPAC name is 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-2-methyl-5-(1-methylpyrazol-4-yl)-1H-triazolo[4,5-b]pyrazine.

Molecular Properties

Compound Name3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-2-methyl-5-(1-methylpyrazol-4-yl)-1H-triazolo[4,5-b]pyrazine
PubChem CID70919114
Molecular FormulaC20H18BrN9
Molecular Weight464.33 g/mol
Exact Mass463.09
IUPAC Name3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-2-methyl-5-(1-methylpyrazol-4-yl)-1H-triazolo[4,5-b]pyrazine
SMILESCN1Nc2ncc(-c3cnn(C)c3)nc2N1Cc1cccc(-c2ncc(Br)cn2)c1
InChIInChI=1S/C20H18BrN9/c1-28-12-15(7-25-28)17-10-24-19-20(26-17)30(29(2)27-19)11-13-4-3-5-14(6-13)18-22-8-16(21)9-23-18/h3-10,12H,11H2,1-2H3,(H,24,27)
InChIKeyDEIPMHZLLRHZTH-UHFFFAOYSA-N
XLogP3.29
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-2-methyl-5-(1-methylpyrazol-4-yl)-1H-triazolo[4,5-b]pyrazine?
The IUPAC name of 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-2-methyl-5-(1-methylpyrazol-4-yl)-1H-triazolo[4,5-b]pyrazine (CID 70919114) is 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-2-methyl-5-(1-methylpyrazol-4-yl)-1H-triazolo[4,5-b]pyrazine.
What is the SMILES notation for 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-2-methyl-5-(1-methylpyrazol-4-yl)-1H-triazolo[4,5-b]pyrazine?
The canonical SMILES for 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-2-methyl-5-(1-methylpyrazol-4-yl)-1H-triazolo[4,5-b]pyrazine is CN1Nc2ncc(-c3cnn(C)c3)nc2N1Cc1cccc(-c2ncc(Br)cn2)c1.
What is the InChIKey of 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-2-methyl-5-(1-methylpyrazol-4-yl)-1H-triazolo[4,5-b]pyrazine?
The InChIKey is DEIPMHZLLRHZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN9/c1-28-12-15(7-25-28)17-10-24-19-20(26-17)30(29(2)27-19)11-13-4-3-5-14(6-13)18-22-8-16(21)9-23-18/h3-10,12H,11H2,1-2H3,(H,24,27).
What are the key properties of 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-2-methyl-5-(1-methylpyrazol-4-yl)-1H-triazolo[4,5-b]pyrazine?
3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-2-methyl-5-(1-methylpyrazol-4-yl)-1H-triazolo[4,5-b]pyrazine has a molecular weight of 464.33 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-2-methyl-5-(1-methylpyrazol-4-yl)-1H-triazolo[4,5-b]pyrazine is sourced from PubChem (CID 70919114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).