2-[2-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-2-oxoethyl]pyrazole-3-carboxylic acid

C18H18BrN5O3 — CID 19485529

About 2-[2-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-2-oxoethyl]pyrazole-3-carboxylic acid

2-[2-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-2-oxoethyl]pyrazole-3-carboxylic acid (PubChem CID 19485529) has the molecular formula C18H18BrN5O3 and a molecular weight of 432.28 g/mol. Its IUPAC name is 2-[2-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-2-oxoethyl]pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-2-oxoethyl]pyrazole-3-carboxylic acid
• PubChem CID: 19485529
• Molecular Formula: C18H18BrN5O3
• Molecular Weight: 432.28 g/mol
• Exact Mass: 431.06
• IUPAC Name: 2-[2-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-2-oxoethyl]pyrazole-3-carboxylic acid
• SMILES: Cc1nn(Cc2cccc(NC(=O)Cn3nccc3C(=O)O)c2)c(C)c1Br
• InChI: InChI=1S/C18H18BrN5O3/c1-11-17(19)12(2)23(22-11)9-13-4-3-5-14(8-13)21-16(25)10-24-15(18(26)27)6-7-20-24/h3-8H,9-10H2,1-2H3,(H,21,25)(H,26,27)
• InChIKey: JOWCCXIUSSMBNF-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 102.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.28
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-2-oxoethyl]pyrazole-3-carboxylic acid?

The IUPAC name of 2-[2-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-2-oxoethyl]pyrazole-3-carboxylic acid (CID 19485529) is 2-[2-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-2-oxoethyl]pyrazole-3-carboxylic acid.

What is the SMILES notation for 2-[2-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-2-oxoethyl]pyrazole-3-carboxylic acid?

The canonical SMILES for 2-[2-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-2-oxoethyl]pyrazole-3-carboxylic acid is Cc1nn(Cc2cccc(NC(=O)Cn3nccc3C(=O)O)c2)c(C)c1Br.

What is the InChIKey of 2-[2-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-2-oxoethyl]pyrazole-3-carboxylic acid?

The InChIKey is JOWCCXIUSSMBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O3/c1-11-17(19)12(2)23(22-11)9-13-4-3-5-14(8-13)21-16(25)10-24-15(18(26)27)6-7-20-24/h3-8H,9-10H2,1-2H3,(H,21,25)(H,26,27).

What are the key properties of 2-[2-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-2-oxoethyl]pyrazole-3-carboxylic acid?

2-[2-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-2-oxoethyl]pyrazole-3-carboxylic acid has a molecular weight of 432.28 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-2-oxoethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19485529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).