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

C17H16FN5O3 — CID 19492261

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

2-[3-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid (PubChem CID 19492261) has the molecular formula C17H16FN5O3 and a molecular weight of 357.35 g/mol. Its IUPAC name is 2-[3-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
• PubChem CID: 19492261
• Molecular Formula: C17H16FN5O3
• Molecular Weight: 357.35 g/mol
• Exact Mass: 357.12
• IUPAC Name: 2-[3-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
• SMILES: O=C(CCn1nccc1C(=O)O)Nc1cnn(Cc2cccc(F)c2)c1
• InChI: InChI=1S/C17H16FN5O3/c18-13-3-1-2-12(8-13)10-22-11-14(9-20-22)21-16(24)5-7-23-15(17(25)26)4-6-19-23/h1-4,6,8-9,11H,5,7,10H2,(H,21,24)(H,25,26)
• InChIKey: LTPJIOPSGISHJP-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 102.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.35
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid (CID 19492261) is 2-[3-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid.

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

The canonical SMILES for 2-[3-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid is O=C(CCn1nccc1C(=O)O)Nc1cnn(Cc2cccc(F)c2)c1.

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

The InChIKey is LTPJIOPSGISHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O3/c18-13-3-1-2-12(8-13)10-22-11-14(9-20-22)21-16(24)5-7-23-15(17(25)26)4-6-19-23/h1-4,6,8-9,11H,5,7,10H2,(H,21,24)(H,25,26).

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

2-[3-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid has a molecular weight of 357.35 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19492261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).