2-chloro-6-[3-[(2,2-difluoro-1-methylcyclopropyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-[(2,2-difluoro-1-methylcyclopropyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate

C30H28Cl2F4N6O6 — CID 157084989

About 2-chloro-6-[3-[(2,2-difluoro-1-methylcyclopropyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-[(2,2-difluoro-1-methylcyclopropyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate

2-chloro-6-[3-[(2,2-difluoro-1-methylcyclopropyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-[(2,2-difluoro-1-methylcyclopropyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate (PubChem CID 157084989) has the molecular formula C30H28Cl2F4N6O6 and a molecular weight of 715.49 g/mol. Its IUPAC name is 2-chloro-6-[3-[(2,2-difluoro-1-methylcyclopropyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-[(2,2-difluoro-1-methylcyclopropyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-chloro-6-[3-[(2,2-difluoro-1-methylcyclopropyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-[(2,2-difluoro-1-methylcyclopropyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate
• PubChem CID: 157084989
• Molecular Formula: C30H28Cl2F4N6O6
• Molecular Weight: 715.49 g/mol
• Exact Mass: 714.14
• IUPAC Name: 2-chloro-6-[3-[(2,2-difluoro-1-methylcyclopropyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-[(2,2-difluoro-1-methylcyclopropyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate
• SMILES: CC1(COc2ccn(-c3ccc(C(=O)O)c(Cl)n3)n2)CC1(F)F.CCOC(=O)c1ccc(-n2ccc(OCC3(C)CC3(F)F)n2)nc1Cl
• InChI: InChI=1S/C16H16ClF2N3O3.C14H12ClF2N3O3/c1-3-24-14(23)10-4-5-11(20-13(10)17)22-7-6-12(21-22)25-9-15(2)8-16(15,18)19;1-13(6-14(13,16)17)7-23-10-4-5-20(19-10)9-3-2-8(12(21)22)11(15)18-9/h4-7H,3,8-9H2,1-2H3;2-5H,6-7H2,1H3,(H,21,22)
• InChIKey: ADZIVJXWUSESGZ-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 143.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	715.49
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-[(2,2-difluoro-1-methylcyclopropyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-[(2,2-difluoro-1-methylcyclopropyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate?

The IUPAC name of 2-chloro-6-[3-[(2,2-difluoro-1-methylcyclopropyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-[(2,2-difluoro-1-methylcyclopropyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate (CID 157084989) is 2-chloro-6-[3-[(2,2-difluoro-1-methylcyclopropyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-[(2,2-difluoro-1-methylcyclopropyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate.

What is the SMILES notation for 2-chloro-6-[3-[(2,2-difluoro-1-methylcyclopropyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-[(2,2-difluoro-1-methylcyclopropyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate?

The canonical SMILES for 2-chloro-6-[3-[(2,2-difluoro-1-methylcyclopropyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-[(2,2-difluoro-1-methylcyclopropyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate is CC1(COc2ccn(-c3ccc(C(=O)O)c(Cl)n3)n2)CC1(F)F.CCOC(=O)c1ccc(-n2ccc(OCC3(C)CC3(F)F)n2)nc1Cl.

What is the InChIKey of 2-chloro-6-[3-[(2,2-difluoro-1-methylcyclopropyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-[(2,2-difluoro-1-methylcyclopropyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate?

The InChIKey is ADZIVJXWUSESGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2N3O3.C14H12ClF2N3O3/c1-3-24-14(23)10-4-5-11(20-13(10)17)22-7-6-12(21-22)25-9-15(2)8-16(15,18)19;1-13(6-14(13,16)17)7-23-10-4-5-20(19-10)9-3-2-8(12(21)22)11(15)18-9/h4-7H,3,8-9H2,1-2H3;2-5H,6-7H2,1H3,(H,21,22).

What are the key properties of 2-chloro-6-[3-[(2,2-difluoro-1-methylcyclopropyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-[(2,2-difluoro-1-methylcyclopropyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate?

2-chloro-6-[3-[(2,2-difluoro-1-methylcyclopropyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-[(2,2-difluoro-1-methylcyclopropyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate has a molecular weight of 715.49 g/mol, XLogP of 6.56, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[3-[(2,2-difluoro-1-methylcyclopropyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-[(2,2-difluoro-1-methylcyclopropyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 157084989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).