3-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C14H16BrN7O — CID 126947130

IUPAC3-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCn1ccn2c(CN3CCC(n4cc(Br)cn4)C3)nnc2c1=O
InChIInChI=1S/C14H16BrN7O/c1-19-4-5-21-12(17-18-13(21)14(19)23)9-20-3-2-11(8-20)22-7-10(15)6-16-22/h4-7,11H,2-3,8-9H2,1H3
InChIKeyMNYUJIKLUKPLPJ-UHFFFAOYSA-N
MW378.23 g/mol
LogP0.83
Rot. Bonds3

About 3-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one

3-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 126947130) has the molecular formula C14H16BrN7O and a molecular weight of 378.23 g/mol. Its IUPAC name is 3-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name3-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID126947130
Molecular FormulaC14H16BrN7O
Molecular Weight378.23 g/mol
Exact Mass377.06
IUPAC Name3-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCn1ccn2c(CN3CCC(n4cc(Br)cn4)C3)nnc2c1=O
InChIInChI=1S/C14H16BrN7O/c1-19-4-5-21-12(17-18-13(21)14(19)23)9-20-3-2-11(8-20)22-7-10(15)6-16-22/h4-7,11H,2-3,8-9H2,1H3
InChIKeyMNYUJIKLUKPLPJ-UHFFFAOYSA-N
XLogP0.83
TPSA73.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]-1,2-thiazole
CID 126947018
3-[[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 126893230
1-[2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]ethyl]azepan-2-one
CID 126947041
4-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]pyrimidine
CID 126946968
4-(4-bromopyrazol-1-yl)-1-methylpiperidine
CID 59599418
3-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]-5-cyclobutyl-1,2,4-oxadiazole
CID 126946981
4-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]-2-methoxypyrimidine
CID 126946963
2-methyl-4-[[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methyl]pyridazin-3-one
CID 126947361
3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 126945129
6-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-4-methylmorpholin-3-one
CID 126901516
2-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine
CID 126946939
3-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]-4,5,6,7-tetrahydro-1H-indazole
CID 126947027

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 3-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 126947130) is 3-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 3-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 3-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one is Cn1ccn2c(CN3CCC(n4cc(Br)cn4)C3)nnc2c1=O.
What is the InChIKey of 3-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is MNYUJIKLUKPLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN7O/c1-19-4-5-21-12(17-18-13(21)14(19)23)9-20-3-2-11(8-20)22-7-10(15)6-16-22/h4-7,11H,2-3,8-9H2,1H3.
What are the key properties of 3-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
3-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 378.23 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 126947130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).