2-[2-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-2-oxoethoxy]acetic acid

C14H14BrN3O4 — CID 2809839

IUPAC2-[2-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-2-oxoethoxy]acetic acid
SMILESCn1ncc(Br)c1-c1cccc(NC(=O)COCC(=O)O)c1
InChIInChI=1S/C14H14BrN3O4/c1-18-14(11(15)6-16-18)9-3-2-4-10(5-9)17-12(19)7-22-8-13(20)21/h2-6H,7-8H2,1H3,(H,17,19)(H,20,21)
InChIKeyYQVUASCBUMCQJW-UHFFFAOYSA-N
MW368.19 g/mol
LogP1.89
Rot. Bonds6

About 2-[2-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-2-oxoethoxy]acetic acid

2-[2-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-2-oxoethoxy]acetic acid (PubChem CID 2809839) has the molecular formula C14H14BrN3O4 and a molecular weight of 368.19 g/mol. Its IUPAC name is 2-[2-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-2-oxoethoxy]acetic acid
PubChem CID2809839
Molecular FormulaC14H14BrN3O4
Molecular Weight368.19 g/mol
Exact Mass367.02
IUPAC Name2-[2-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-2-oxoethoxy]acetic acid
SMILESCn1ncc(Br)c1-c1cccc(NC(=O)COCC(=O)O)c1
InChIInChI=1S/C14H14BrN3O4/c1-18-14(11(15)6-16-18)9-3-2-4-10(5-9)17-12(19)7-22-8-13(20)21/h2-6H,7-8H2,1H3,(H,17,19)(H,20,21)
InChIKeyYQVUASCBUMCQJW-UHFFFAOYSA-N
XLogP1.89
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-2-oxoethoxy]acetic acid (CID 2809839) is 2-[2-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-2-oxoethoxy]acetic acid is Cn1ncc(Br)c1-c1cccc(NC(=O)COCC(=O)O)c1.
What is the InChIKey of 2-[2-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-2-oxoethoxy]acetic acid?
The InChIKey is YQVUASCBUMCQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O4/c1-18-14(11(15)6-16-18)9-3-2-4-10(5-9)17-12(19)7-22-8-13(20)21/h2-6H,7-8H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 2-[2-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-2-oxoethoxy]acetic acid?
2-[2-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-2-oxoethoxy]acetic acid has a molecular weight of 368.19 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 2809839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).