5-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one

C14H15BrN4OS — CID 104735465

IUPAC5-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one
SMILESCc1cc2c(=O)n(CCNCc3cc(Br)cs3)ccn2n1
InChIInChI=1S/C14H15BrN4OS/c1-10-6-13-14(20)18(4-5-19(13)17-10)3-2-16-8-12-7-11(15)9-21-12/h4-7,9,16H,2-3,8H2,1H3
InChIKeyLWVDHYJKUQUQDF-UHFFFAOYSA-N
MW367.27 g/mol
LogP2.42
Rot. Bonds5

About 5-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one

5-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one (PubChem CID 104735465) has the molecular formula C14H15BrN4OS and a molecular weight of 367.27 g/mol. Its IUPAC name is 5-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name5-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one
PubChem CID104735465
Molecular FormulaC14H15BrN4OS
Molecular Weight367.27 g/mol
Exact Mass366.01
IUPAC Name5-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one
SMILESCc1cc2c(=O)n(CCNCc3cc(Br)cs3)ccn2n1
InChIInChI=1S/C14H15BrN4OS/c1-10-6-13-14(20)18(4-5-19(13)17-10)3-2-16-8-12-7-11(15)9-21-12/h4-7,9,16H,2-3,8H2,1H3
InChIKeyLWVDHYJKUQUQDF-UHFFFAOYSA-N
XLogP2.42
TPSA51.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[2-(3-methylbutylamino)ethyl]pyrazolo[1,5-a]pyrazin-4-one
CID 104735453
2-methyl-5-[2-(2-thiophen-2-ylethylamino)ethyl]pyrazolo[1,5-a]pyrazin-4-one
CID 104735481
5-[2-(2-methoxyethylamino)ethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one
CID 113446803
5-[3-(ethylamino)propyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one
CID 104734854
3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]thieno[2,3-d]pyrimidin-4-one
CID 62562447
5-[(4-bromophenyl)methyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one
CID 113446776
5-(3-azidopropyl)-2-methylpyrazolo[1,5-a]pyrazin-4-one
CID 104735171
5-[(3-amino-5-bromophenyl)methyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one
CID 103350211
5-[3-(cyclohexylamino)propyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one
CID 104735476
5-(2-aminopropyl)-2-methylpyrazolo[1,5-a]pyrazin-4-one
CID 104734809
1-(4-bromothiophen-2-yl)-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]methanamine
CID 62404239
N-[(4-bromothiophen-2-yl)methyl]-2-(4,6-dichloroindol-1-yl)ethanamine
CID 103428067

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 5-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one (CID 104735465) is 5-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 5-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 5-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one is Cc1cc2c(=O)n(CCNCc3cc(Br)cs3)ccn2n1.
What is the InChIKey of 5-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is LWVDHYJKUQUQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4OS/c1-10-6-13-14(20)18(4-5-19(13)17-10)3-2-16-8-12-7-11(15)9-21-12/h4-7,9,16H,2-3,8H2,1H3.
What are the key properties of 5-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one?
5-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 367.27 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 104735465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).