5-[(1R)-2,2-difluorocyclopropanecarbonyl]-1-[2-(4-methoxyphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

C20H21F2N3O4 — CID 95190026

About 5-[(1R)-2,2-difluorocyclopropanecarbonyl]-1-[2-(4-methoxyphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

5-[(1R)-2,2-difluorocyclopropanecarbonyl]-1-[2-(4-methoxyphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid (PubChem CID 95190026) has the molecular formula C20H21F2N3O4 and a molecular weight of 405.40 g/mol. Its IUPAC name is 5-[(1R)-2,2-difluorocyclopropanecarbonyl]-1-[2-(4-methoxyphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(1R)-2,2-difluorocyclopropanecarbonyl]-1-[2-(4-methoxyphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• PubChem CID: 95190026
• Molecular Formula: C20H21F2N3O4
• Molecular Weight: 405.40 g/mol
• Exact Mass: 405.15
• IUPAC Name: 5-[(1R)-2,2-difluorocyclopropanecarbonyl]-1-[2-(4-methoxyphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• SMILES: COc1ccc(CCn2nc(C(=O)O)c3c2CCN(C(=O)[C@H]2CC2(F)F)C3)cc1
• InChI: InChI=1S/C20H21F2N3O4/c1-29-13-4-2-12(3-5-13)6-9-25-16-7-8-24(18(26)15-10-20(15,21)22)11-14(16)17(23-25)19(27)28/h2-5,15H,6-11H2,1H3,(H,27,28)/t15-/m1/s1
• InChIKey: ZZMWPTHSDGTSLR-OAHLLOKOSA-N
• XLogP: 2.37
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.40
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2,2-difluorocyclopropanecarbonyl]-1-[2-(4-methoxyphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?

The IUPAC name of 5-[(1R)-2,2-difluorocyclopropanecarbonyl]-1-[2-(4-methoxyphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid (CID 95190026) is 5-[(1R)-2,2-difluorocyclopropanecarbonyl]-1-[2-(4-methoxyphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[(1R)-2,2-difluorocyclopropanecarbonyl]-1-[2-(4-methoxyphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[(1R)-2,2-difluorocyclopropanecarbonyl]-1-[2-(4-methoxyphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid is COc1ccc(CCn2nc(C(=O)O)c3c2CCN(C(=O)[C@H]2CC2(F)F)C3)cc1.

What is the InChIKey of 5-[(1R)-2,2-difluorocyclopropanecarbonyl]-1-[2-(4-methoxyphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?

The InChIKey is ZZMWPTHSDGTSLR-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21F2N3O4/c1-29-13-4-2-12(3-5-13)6-9-25-16-7-8-24(18(26)15-10-20(15,21)22)11-14(16)17(23-25)19(27)28/h2-5,15H,6-11H2,1H3,(H,27,28)/t15-/m1/s1.

What are the key properties of 5-[(1R)-2,2-difluorocyclopropanecarbonyl]-1-[2-(4-methoxyphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?

5-[(1R)-2,2-difluorocyclopropanecarbonyl]-1-[2-(4-methoxyphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid has a molecular weight of 405.40 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-2,2-difluorocyclopropanecarbonyl]-1-[2-(4-methoxyphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 95190026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).