5-[2-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one

C17H16BrN5O2 — CID 139000299

IUPAC5-[2-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESO=C(Cn1ncn2nccc2c1=O)N1CCCC1c1cccc(Br)c1
InChIInChI=1S/C17H16BrN5O2/c18-13-4-1-3-12(9-13)14-5-2-8-21(14)16(24)10-22-17(25)15-6-7-19-23(15)11-20-22/h1,3-4,6-7,9,11,14H,2,5,8,10H2
InChIKeyLRXWLVSRLIBOEJ-UHFFFAOYSA-N
MW402.25 g/mol
LogP2.02
Rot. Bonds3

About 5-[2-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one

5-[2-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one (PubChem CID 139000299) has the molecular formula C17H16BrN5O2 and a molecular weight of 402.25 g/mol. Its IUPAC name is 5-[2-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-[2-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one
PubChem CID139000299
Molecular FormulaC17H16BrN5O2
Molecular Weight402.25 g/mol
Exact Mass401.05
IUPAC Name5-[2-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESO=C(Cn1ncn2nccc2c1=O)N1CCCC1c1cccc(Br)c1
InChIInChI=1S/C17H16BrN5O2/c18-13-4-1-3-12(9-13)14-5-2-8-21(14)16(24)10-22-17(25)15-6-7-19-23(15)11-20-22/h1,3-4,6-7,9,11,14H,2,5,8,10H2
InChIKeyLRXWLVSRLIBOEJ-UHFFFAOYSA-N
XLogP2.02
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one
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3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
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CID 55945610
[2-(3-bromophenyl)pyrrolidin-1-yl]-[(2S)-piperidin-2-yl]methanone
CID 104913404
N-[4-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide
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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one?
The IUPAC name of 5-[2-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one (CID 139000299) is 5-[2-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one.
What is the SMILES notation for 5-[2-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one?
The canonical SMILES for 5-[2-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one is O=C(Cn1ncn2nccc2c1=O)N1CCCC1c1cccc(Br)c1.
What is the InChIKey of 5-[2-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one?
The InChIKey is LRXWLVSRLIBOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O2/c18-13-4-1-3-12(9-13)14-5-2-8-21(14)16(24)10-22-17(25)15-6-7-19-23(15)11-20-22/h1,3-4,6-7,9,11,14H,2,5,8,10H2.
What are the key properties of 5-[2-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one?
5-[2-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one has a molecular weight of 402.25 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one is sourced from PubChem (CID 139000299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).