methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate

C26H23ClFN3O5 — CID 122458137

About methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate

methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 122458137) has the molecular formula C26H23ClFN3O5 and a molecular weight of 511.94 g/mol. Its IUPAC name is methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
• PubChem CID: 122458137
• Molecular Formula: C26H23ClFN3O5
• Molecular Weight: 511.94 g/mol
• Exact Mass: 511.13
• IUPAC Name: methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
• SMILES: COC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCN(C(=O)OC)C3)c(F)c1
• InChI: InChI=1S/C26H23ClFN3O5/c1-35-25(33)15-8-9-17(20(28)12-15)23-18-10-11-30(26(34)36-2)13-21(18)31(29-23)24(32)22-16(14-6-7-14)4-3-5-19(22)27/h3-5,8-9,12,14H,6-7,10-11,13H2,1-2H3
• InChIKey: OQFFTLIJWRRXJU-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 90.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.94
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?

The IUPAC name of methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (CID 122458137) is methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.

What is the SMILES notation for methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?

The canonical SMILES for methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is COC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCN(C(=O)OC)C3)c(F)c1.

What is the InChIKey of methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?

The InChIKey is OQFFTLIJWRRXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O5/c1-35-25(33)15-8-9-17(20(28)12-15)23-18-10-11-30(26(34)36-2)13-21(18)31(29-23)24(32)22-16(14-6-7-14)4-3-5-19(22)27/h3-5,8-9,12,14H,6-7,10-11,13H2,1-2H3.

What are the key properties of methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?

methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 511.94 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 122458137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).