2-[5-[(2,4-difluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid

C16H13F2N3O3 — CID 155486282

About 2-[5-[(2,4-difluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid

2-[5-[(2,4-difluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid (PubChem CID 155486282) has the molecular formula C16H13F2N3O3 and a molecular weight of 333.29 g/mol. Its IUPAC name is 2-[5-[(2,4-difluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-[(2,4-difluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
• PubChem CID: 155486282
• Molecular Formula: C16H13F2N3O3
• Molecular Weight: 333.29 g/mol
• Exact Mass: 333.09
• IUPAC Name: 2-[5-[(2,4-difluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
• SMILES: O=C(O)c1ccnc(-n2nccc2OCC2=C(F)C=C(F)CC2)c1
• InChI: InChI=1S/C16H13F2N3O3/c17-12-2-1-11(13(18)8-12)9-24-15-4-6-20-21(15)14-7-10(16(22)23)3-5-19-14/h3-8H,1-2,9H2,(H,22,23)
• InChIKey: LHBODPQVZGMHSJ-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.29
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2,4-difluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?

The IUPAC name of 2-[5-[(2,4-difluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid (CID 155486282) is 2-[5-[(2,4-difluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-[5-[(2,4-difluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?

The canonical SMILES for 2-[5-[(2,4-difluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-n2nccc2OCC2=C(F)C=C(F)CC2)c1.

What is the InChIKey of 2-[5-[(2,4-difluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?

The InChIKey is LHBODPQVZGMHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O3/c17-12-2-1-11(13(18)8-12)9-24-15-4-6-20-21(15)14-7-10(16(22)23)3-5-19-14/h3-8H,1-2,9H2,(H,22,23).

What are the key properties of 2-[5-[(2,4-difluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?

2-[5-[(2,4-difluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid has a molecular weight of 333.29 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2,4-difluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 155486282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).