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

C14H14BrN3O3 — CID 2810804

IUPAC4-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-4-oxobutanoic acid
SMILESCn1cc(Br)c(-c2cccc(NC(=O)CCC(=O)O)c2)n1
InChIInChI=1S/C14H14BrN3O3/c1-18-8-11(15)14(17-18)9-3-2-4-10(7-9)16-12(19)5-6-13(20)21/h2-4,7-8H,5-6H2,1H3,(H,16,19)(H,20,21)
InChIKeyCBSRRUVFYMTCIH-UHFFFAOYSA-N
MW352.19 g/mol
LogP2.65
Rot. Bonds5

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

4-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-4-oxobutanoic acid (PubChem CID 2810804) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is 4-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-4-oxobutanoic acid
PubChem CID2810804
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Name4-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-4-oxobutanoic acid
SMILESCn1cc(Br)c(-c2cccc(NC(=O)CCC(=O)O)c2)n1
InChIInChI=1S/C14H14BrN3O3/c1-18-8-11(15)14(17-18)9-3-2-4-10(7-9)16-12(19)5-6-13(20)21/h2-4,7-8H,5-6H2,1H3,(H,16,19)(H,20,21)
InChIKeyCBSRRUVFYMTCIH-UHFFFAOYSA-N
XLogP2.65
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-4-oxobutanoic acid (CID 2810804) is 4-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-4-oxobutanoic acid is Cn1cc(Br)c(-c2cccc(NC(=O)CCC(=O)O)c2)n1.
What is the InChIKey of 4-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-4-oxobutanoic acid?
The InChIKey is CBSRRUVFYMTCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c1-18-8-11(15)14(17-18)9-3-2-4-10(7-9)16-12(19)5-6-13(20)21/h2-4,7-8H,5-6H2,1H3,(H,16,19)(H,20,21).
What are the key properties of 4-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-4-oxobutanoic acid?
4-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-4-oxobutanoic acid has a molecular weight of 352.19 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 2810804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).