5-[[1-(3-bromophenyl)cyclobutyl]methylcarbamoyl]pyrazine-2-carboxylic acid

C17H16BrN3O3 — CID 120685220

IUPAC5-[[1-(3-bromophenyl)cyclobutyl]methylcarbamoyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(C(=O)NCC2(c3cccc(Br)c3)CCC2)cn1
InChIInChI=1S/C17H16BrN3O3/c18-12-4-1-3-11(7-12)17(5-2-6-17)10-21-15(22)13-8-20-14(9-19-13)16(23)24/h1,3-4,7-9H,2,5-6,10H2,(H,21,22)(H,23,24)
InChIKeyUIIBSBYSSUMWAA-UHFFFAOYSA-N
MW390.24 g/mol
LogP2.79
Rot. Bonds5

About 5-[[1-(3-bromophenyl)cyclobutyl]methylcarbamoyl]pyrazine-2-carboxylic acid

5-[[1-(3-bromophenyl)cyclobutyl]methylcarbamoyl]pyrazine-2-carboxylic acid (PubChem CID 120685220) has the molecular formula C17H16BrN3O3 and a molecular weight of 390.24 g/mol. Its IUPAC name is 5-[[1-(3-bromophenyl)cyclobutyl]methylcarbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(3-bromophenyl)cyclobutyl]methylcarbamoyl]pyrazine-2-carboxylic acid
PubChem CID120685220
Molecular FormulaC17H16BrN3O3
Molecular Weight390.24 g/mol
Exact Mass389.04
IUPAC Name5-[[1-(3-bromophenyl)cyclobutyl]methylcarbamoyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(C(=O)NCC2(c3cccc(Br)c3)CCC2)cn1
InChIInChI=1S/C17H16BrN3O3/c18-12-4-1-3-11(7-12)17(5-2-6-17)10-21-15(22)13-8-20-14(9-19-13)16(23)24/h1,3-4,7-9H,2,5-6,10H2,(H,21,22)(H,23,24)
InChIKeyUIIBSBYSSUMWAA-UHFFFAOYSA-N
XLogP2.79
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-N-[(1-phenylcyclobutyl)methyl]pyrazine-2-carboxamide
CID 52556515
3-amino-N-[[1-(3-bromophenyl)cyclobutyl]methyl]benzamide
CID 119744824
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-5-cyano-6-methylpyridine-2-carboxamide
CID 55973953
2-(4-aminophenyl)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]acetamide;hydrochloride
CID 119744805
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(1H-imidazol-2-yl)acetamide
CID 138034170
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(dimethylamino)pyridine-3-carboxamide
CID 71888332
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methylsulfonylbenzamide
CID 55980447
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(cyclopropylmethylamino)acetamide
CID 119744818
4-acetyl-N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 52721045
5-[[1-(2-chlorophenyl)cyclopropyl]methylcarbamoyl]pyrazine-2-carboxylic acid
CID 120690298
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119744821
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-phenylpyrazole-3-carboxamide
CID 52690055

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-bromophenyl)cyclobutyl]methylcarbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[[1-(3-bromophenyl)cyclobutyl]methylcarbamoyl]pyrazine-2-carboxylic acid (CID 120685220) is 5-[[1-(3-bromophenyl)cyclobutyl]methylcarbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[[1-(3-bromophenyl)cyclobutyl]methylcarbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[[1-(3-bromophenyl)cyclobutyl]methylcarbamoyl]pyrazine-2-carboxylic acid is O=C(O)c1cnc(C(=O)NCC2(c3cccc(Br)c3)CCC2)cn1.
What is the InChIKey of 5-[[1-(3-bromophenyl)cyclobutyl]methylcarbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is UIIBSBYSSUMWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O3/c18-12-4-1-3-11(7-12)17(5-2-6-17)10-21-15(22)13-8-20-14(9-19-13)16(23)24/h1,3-4,7-9H,2,5-6,10H2,(H,21,22)(H,23,24).
What are the key properties of 5-[[1-(3-bromophenyl)cyclobutyl]methylcarbamoyl]pyrazine-2-carboxylic acid?
5-[[1-(3-bromophenyl)cyclobutyl]methylcarbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 390.24 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3-bromophenyl)cyclobutyl]methylcarbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 120685220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).