4-[2-[1-[(4-fluorophenyl)methyl]-3-isocyano-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid

C23H25FN4O3 — CID 140797164

About 4-[2-[1-[(4-fluorophenyl)methyl]-3-isocyano-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid

4-[2-[1-[(4-fluorophenyl)methyl]-3-isocyano-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 140797164) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is 4-[2-[1-[(4-fluorophenyl)methyl]-3-isocyano-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[1-[(4-fluorophenyl)methyl]-3-isocyano-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
• PubChem CID: 140797164
• Molecular Formula: C23H25FN4O3
• Molecular Weight: 424.48 g/mol
• Exact Mass: 424.19
• IUPAC Name: 4-[2-[1-[(4-fluorophenyl)methyl]-3-isocyano-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
• SMILES: [C-]#[N+]c1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CC1CCC(C(=O)O)CC1)C2
• InChI: InChI=1S/C23H25FN4O3/c1-25-22-19-10-11-27(21(29)12-15-2-6-17(7-3-15)23(30)31)14-20(19)28(26-22)13-16-4-8-18(24)9-5-16/h4-5,8-9,15,17H,2-3,6-7,10-14H2,(H,30,31)
• InChIKey: IMSMYUNDZKXTGG-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 79.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.48
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(4-fluorophenyl)methyl]-3-isocyano-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[2-[1-[(4-fluorophenyl)methyl]-3-isocyano-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 140797164) is 4-[2-[1-[(4-fluorophenyl)methyl]-3-isocyano-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[2-[1-[(4-fluorophenyl)methyl]-3-isocyano-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[2-[1-[(4-fluorophenyl)methyl]-3-isocyano-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid is [C-]#[N+]c1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CC1CCC(C(=O)O)CC1)C2.

What is the InChIKey of 4-[2-[1-[(4-fluorophenyl)methyl]-3-isocyano-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?

The InChIKey is IMSMYUNDZKXTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-25-22-19-10-11-27(21(29)12-15-2-6-17(7-3-15)23(30)31)14-20(19)28(26-22)13-16-4-8-18(24)9-5-16/h4-5,8-9,15,17H,2-3,6-7,10-14H2,(H,30,31).

What are the key properties of 4-[2-[1-[(4-fluorophenyl)methyl]-3-isocyano-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?

4-[2-[1-[(4-fluorophenyl)methyl]-3-isocyano-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 424.48 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[(4-fluorophenyl)methyl]-3-isocyano-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 140797164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).