5-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-5-oxopentanoic acid

C15H16BrN3O3 — CID 2810801

IUPAC5-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-5-oxopentanoic acid
SMILESCn1cc(Br)c(-c2cccc(NC(=O)CCCC(=O)O)c2)n1
InChIInChI=1S/C15H16BrN3O3/c1-19-9-12(16)15(18-19)10-4-2-5-11(8-10)17-13(20)6-3-7-14(21)22/h2,4-5,8-9H,3,6-7H2,1H3,(H,17,20)(H,21,22)
InChIKeyXTPPEFQTKLHVOK-UHFFFAOYSA-N
MW366.22 g/mol
LogP3.04
Rot. Bonds6

About 5-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-5-oxopentanoic acid

5-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-5-oxopentanoic acid (PubChem CID 2810801) has the molecular formula C15H16BrN3O3 and a molecular weight of 366.22 g/mol. Its IUPAC name is 5-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-5-oxopentanoic acid
PubChem CID2810801
Molecular FormulaC15H16BrN3O3
Molecular Weight366.22 g/mol
Exact Mass365.04
IUPAC Name5-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-5-oxopentanoic acid
SMILESCn1cc(Br)c(-c2cccc(NC(=O)CCCC(=O)O)c2)n1
InChIInChI=1S/C15H16BrN3O3/c1-19-9-12(16)15(18-19)10-4-2-5-11(8-10)17-13(20)6-3-7-14(21)22/h2,4-5,8-9H,3,6-7H2,1H3,(H,17,20)(H,21,22)
InChIKeyXTPPEFQTKLHVOK-UHFFFAOYSA-N
XLogP3.04
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-5-oxopentanoic acid?
The IUPAC name of 5-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-5-oxopentanoic acid (CID 2810801) is 5-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-5-oxopentanoic acid?
The canonical SMILES for 5-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-5-oxopentanoic acid is Cn1cc(Br)c(-c2cccc(NC(=O)CCCC(=O)O)c2)n1.
What is the InChIKey of 5-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-5-oxopentanoic acid?
The InChIKey is XTPPEFQTKLHVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3/c1-19-9-12(16)15(18-19)10-4-2-5-11(8-10)17-13(20)6-3-7-14(21)22/h2,4-5,8-9H,3,6-7H2,1H3,(H,17,20)(H,21,22).
What are the key properties of 5-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-5-oxopentanoic acid?
5-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-5-oxopentanoic acid has a molecular weight of 366.22 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-5-oxopentanoic acid is sourced from PubChem (CID 2810801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).