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

C17H20BrN3O3 — CID 2810807

IUPAC5-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCn1cc(Br)c(-c2cccc(NC(=O)CC(C)(C)CC(=O)O)c2)n1
InChIInChI=1S/C17H20BrN3O3/c1-17(2,9-15(23)24)8-14(22)19-12-6-4-5-11(7-12)16-13(18)10-21(3)20-16/h4-7,10H,8-9H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyOYDXOLQVSHDCIJ-UHFFFAOYSA-N
MW394.27 g/mol
LogP3.68
Rot. Bonds6

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

5-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 2810807) has the molecular formula C17H20BrN3O3 and a molecular weight of 394.27 g/mol. Its IUPAC name is 5-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID2810807
Molecular FormulaC17H20BrN3O3
Molecular Weight394.27 g/mol
Exact Mass393.07
IUPAC Name5-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCn1cc(Br)c(-c2cccc(NC(=O)CC(C)(C)CC(=O)O)c2)n1
InChIInChI=1S/C17H20BrN3O3/c1-17(2,9-15(23)24)8-14(22)19-12-6-4-5-11(7-12)16-13(18)10-21(3)20-16/h4-7,10H,8-9H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyOYDXOLQVSHDCIJ-UHFFFAOYSA-N
XLogP3.68
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 53.68
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]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-3,3-dimethyl-5-oxopentanoic acid (CID 2810807) is 5-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-3,3-dimethyl-5-oxopentanoic acid is Cn1cc(Br)c(-c2cccc(NC(=O)CC(C)(C)CC(=O)O)c2)n1.
What is the InChIKey of 5-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is OYDXOLQVSHDCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O3/c1-17(2,9-15(23)24)8-14(22)19-12-6-4-5-11(7-12)16-13(18)10-21(3)20-16/h4-7,10H,8-9H2,1-3H3,(H,19,22)(H,23,24).
What are the key properties of 5-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-3,3-dimethyl-5-oxopentanoic acid?
5-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 394.27 g/mol, XLogP of 3.68, 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]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 2810807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).