2-[5-[5-[4-(2-bromo-5-chlorobenzoyl)piperazin-1-yl]pyrazin-2-yl]tetrazol-2-yl]acetic acid

C18H16BrClN8O3 — CID 58539817

IUPAC2-[5-[5-[4-(2-bromo-5-chlorobenzoyl)piperazin-1-yl]pyrazin-2-yl]tetrazol-2-yl]acetic acid
SMILESO=C(O)Cn1nnc(-c2cnc(N3CCN(C(=O)c4cc(Cl)ccc4Br)CC3)cn2)n1
InChIInChI=1S/C18H16BrClN8O3/c19-13-2-1-11(20)7-12(13)18(31)27-5-3-26(4-6-27)15-9-21-14(8-22-15)17-23-25-28(24-17)10-16(29)30/h1-2,7-9H,3-6,10H2,(H,29,30)
InChIKeyCYGGLVSDISMIGY-UHFFFAOYSA-N
MW507.74 g/mol
LogP1.59
Rot. Bonds5

About 2-[5-[5-[4-(2-bromo-5-chlorobenzoyl)piperazin-1-yl]pyrazin-2-yl]tetrazol-2-yl]acetic acid

2-[5-[5-[4-(2-bromo-5-chlorobenzoyl)piperazin-1-yl]pyrazin-2-yl]tetrazol-2-yl]acetic acid (PubChem CID 58539817) has the molecular formula C18H16BrClN8O3 and a molecular weight of 507.74 g/mol. Its IUPAC name is 2-[5-[5-[4-(2-bromo-5-chlorobenzoyl)piperazin-1-yl]pyrazin-2-yl]tetrazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[5-[4-(2-bromo-5-chlorobenzoyl)piperazin-1-yl]pyrazin-2-yl]tetrazol-2-yl]acetic acid
PubChem CID58539817
Molecular FormulaC18H16BrClN8O3
Molecular Weight507.74 g/mol
Exact Mass506.02
IUPAC Name2-[5-[5-[4-(2-bromo-5-chlorobenzoyl)piperazin-1-yl]pyrazin-2-yl]tetrazol-2-yl]acetic acid
SMILESO=C(O)Cn1nnc(-c2cnc(N3CCN(C(=O)c4cc(Cl)ccc4Br)CC3)cn2)n1
InChIInChI=1S/C18H16BrClN8O3/c19-13-2-1-11(20)7-12(13)18(31)27-5-3-26(4-6-27)15-9-21-14(8-22-15)17-23-25-28(24-17)10-16(29)30/h1-2,7-9H,3-6,10H2,(H,29,30)
InChIKeyCYGGLVSDISMIGY-UHFFFAOYSA-N
XLogP1.59
TPSA130.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.74
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[5-[5-(4-benzoylpiperazin-1-yl)pyrazin-2-yl]tetrazol-2-yl]acetic acid
CID 58539828
5-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]pyrazine-2-carboxylic acid
CID 122053000
(2-bromo-5-chlorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 113221419
1-[4-(2-bromo-5-chlorobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 78891868
2-[5-[2-[4-(5-bromo-2-chlorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 58539905
(2,5-dichlorophenyl)-(4-quinoxalin-2-ylpiperazin-1-yl)methanone
CID 108741335
(5-chloro-2-fluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56527948
(3R)-1-(2-bromo-5-chlorobenzoyl)pyrrolidine-3-carboxylic acid
CID 124677279
[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-(2,5-dichlorophenyl)methanone
CID 134100572
(2-bromo-5-chlorophenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 78849723
2-[5-[3-[2-(carboxymethyl)tetrazol-5-yl]phenyl]tetrazol-2-yl]acetic acid
CID 132537677
(5-chloro-2-iodophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 38917582

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[4-(2-bromo-5-chlorobenzoyl)piperazin-1-yl]pyrazin-2-yl]tetrazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[5-[4-(2-bromo-5-chlorobenzoyl)piperazin-1-yl]pyrazin-2-yl]tetrazol-2-yl]acetic acid (CID 58539817) is 2-[5-[5-[4-(2-bromo-5-chlorobenzoyl)piperazin-1-yl]pyrazin-2-yl]tetrazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[5-[4-(2-bromo-5-chlorobenzoyl)piperazin-1-yl]pyrazin-2-yl]tetrazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[5-[4-(2-bromo-5-chlorobenzoyl)piperazin-1-yl]pyrazin-2-yl]tetrazol-2-yl]acetic acid is O=C(O)Cn1nnc(-c2cnc(N3CCN(C(=O)c4cc(Cl)ccc4Br)CC3)cn2)n1.
What is the InChIKey of 2-[5-[5-[4-(2-bromo-5-chlorobenzoyl)piperazin-1-yl]pyrazin-2-yl]tetrazol-2-yl]acetic acid?
The InChIKey is CYGGLVSDISMIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN8O3/c19-13-2-1-11(20)7-12(13)18(31)27-5-3-26(4-6-27)15-9-21-14(8-22-15)17-23-25-28(24-17)10-16(29)30/h1-2,7-9H,3-6,10H2,(H,29,30).
What are the key properties of 2-[5-[5-[4-(2-bromo-5-chlorobenzoyl)piperazin-1-yl]pyrazin-2-yl]tetrazol-2-yl]acetic acid?
2-[5-[5-[4-(2-bromo-5-chlorobenzoyl)piperazin-1-yl]pyrazin-2-yl]tetrazol-2-yl]acetic acid has a molecular weight of 507.74 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[4-(2-bromo-5-chlorobenzoyl)piperazin-1-yl]pyrazin-2-yl]tetrazol-2-yl]acetic acid is sourced from PubChem (CID 58539817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).