1-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid

C17H15BrFN5O3 — CID 19470688

About 1-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid

1-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid (PubChem CID 19470688) has the molecular formula C17H15BrFN5O3 and a molecular weight of 436.24 g/mol. Its IUPAC name is 1-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
• PubChem CID: 19470688
• Molecular Formula: C17H15BrFN5O3
• Molecular Weight: 436.24 g/mol
• Exact Mass: 435.03
• IUPAC Name: 1-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
• SMILES: O=C(CCn1ccc(C(=O)O)n1)Nc1nn(Cc2ccccc2F)cc1Br
• InChI: InChI=1S/C17H15BrFN5O3/c18-12-10-24(9-11-3-1-2-4-13(11)19)22-16(12)20-15(25)6-8-23-7-5-14(21-23)17(26)27/h1-5,7,10H,6,8-9H2,(H,26,27)(H,20,22,25)
• InChIKey: VSKJVQMOBICBNX-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 102.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.24
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?

The IUPAC name of 1-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid (CID 19470688) is 1-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid.

What is the SMILES notation for 1-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?

The canonical SMILES for 1-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid is O=C(CCn1ccc(C(=O)O)n1)Nc1nn(Cc2ccccc2F)cc1Br.

What is the InChIKey of 1-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?

The InChIKey is VSKJVQMOBICBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN5O3/c18-12-10-24(9-11-3-1-2-4-13(11)19)22-16(12)20-15(25)6-8-23-7-5-14(21-23)17(26)27/h1-5,7,10H,6,8-9H2,(H,26,27)(H,20,22,25).

What are the key properties of 1-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?

1-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid has a molecular weight of 436.24 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19470688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).