2-[4-[3-(4-bromophenyl)prop-2-enoyl]piperazin-1-yl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C19H19BrN6O2 — CID 171130525

IUPAC2-[4-[3-(4-bromophenyl)prop-2-enoyl]piperazin-1-yl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(N3CCN(C(=O)C=Cc4ccc(Br)cc4)CC3)nc2n1
InChIInChI=1S/C19H19BrN6O2/c1-13-12-17(28)26-18(21-13)22-19(23-26)25-10-8-24(9-11-25)16(27)7-4-14-2-5-15(20)6-3-14/h2-7,12H,8-11H2,1H3,(H,21,22,23)
InChIKeyQHCGGNWRNGVPRQ-UHFFFAOYSA-N
MW443.31 g/mol
LogP1.85
Rot. Bonds3

About 2-[4-[3-(4-bromophenyl)prop-2-enoyl]piperazin-1-yl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-[4-[3-(4-bromophenyl)prop-2-enoyl]piperazin-1-yl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 171130525) has the molecular formula C19H19BrN6O2 and a molecular weight of 443.31 g/mol. Its IUPAC name is 2-[4-[3-(4-bromophenyl)prop-2-enoyl]piperazin-1-yl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[4-[3-(4-bromophenyl)prop-2-enoyl]piperazin-1-yl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID171130525
Molecular FormulaC19H19BrN6O2
Molecular Weight443.31 g/mol
Exact Mass442.08
IUPAC Name2-[4-[3-(4-bromophenyl)prop-2-enoyl]piperazin-1-yl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(N3CCN(C(=O)C=Cc4ccc(Br)cc4)CC3)nc2n1
InChIInChI=1S/C19H19BrN6O2/c1-13-12-17(28)26-18(21-13)22-19(23-26)25-10-8-24(9-11-25)16(27)7-4-14-2-5-15(20)6-3-14/h2-7,12H,8-11H2,1H3,(H,21,22,23)
InChIKeyQHCGGNWRNGVPRQ-UHFFFAOYSA-N
XLogP1.85
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 5058589
(E)-3-(4-bromophenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 6014172
(E)-3-(4-bromophenyl)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 122434893
(E)-3-(4-bromophenyl)-1-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]prop-2-en-1-one
CID 170156466
(E)-3-(4-bromophenyl)-1-[4-(4-ethenylbenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 122434932
(E)-3-(4-bromophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 5342193
1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 71961267
(E)-3-(4-fluorophenyl)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 75462658
(E)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 121031857
3-(4-bromophenyl)-1-[2-[3-(4-bromophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-2-en-1-one
CID 123463001
(E)-3-(4-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 896401
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-bromophenyl)prop-2-en-1-one
CID 1237612

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-bromophenyl)prop-2-enoyl]piperazin-1-yl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-[4-[3-(4-bromophenyl)prop-2-enoyl]piperazin-1-yl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 171130525) is 2-[4-[3-(4-bromophenyl)prop-2-enoyl]piperazin-1-yl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-[4-[3-(4-bromophenyl)prop-2-enoyl]piperazin-1-yl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-[4-[3-(4-bromophenyl)prop-2-enoyl]piperazin-1-yl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2[nH]c(N3CCN(C(=O)C=Cc4ccc(Br)cc4)CC3)nc2n1.
What is the InChIKey of 2-[4-[3-(4-bromophenyl)prop-2-enoyl]piperazin-1-yl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is QHCGGNWRNGVPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN6O2/c1-13-12-17(28)26-18(21-13)22-19(23-26)25-10-8-24(9-11-25)16(27)7-4-14-2-5-15(20)6-3-14/h2-7,12H,8-11H2,1H3,(H,21,22,23).
What are the key properties of 2-[4-[3-(4-bromophenyl)prop-2-enoyl]piperazin-1-yl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-[4-[3-(4-bromophenyl)prop-2-enoyl]piperazin-1-yl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 443.31 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-bromophenyl)prop-2-enoyl]piperazin-1-yl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 171130525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).