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

C25H29FN4O3 — CID 140797156

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

ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-isocyano-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate (PubChem CID 140797156) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-isocyano-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-isocyano-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
• PubChem CID: 140797156
• Molecular Formula: C25H29FN4O3
• Molecular Weight: 452.53 g/mol
• Exact Mass: 452.22
• IUPAC Name: ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-isocyano-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
• SMILES: [C-]#[N+]c1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CC1CCC(C(=O)OCC)CC1)C2
• InChI: InChI=1S/C25H29FN4O3/c1-3-33-25(32)19-8-4-17(5-9-19)14-23(31)29-13-12-21-22(16-29)30(28-24(21)27-2)15-18-6-10-20(26)11-7-18/h6-7,10-11,17,19H,3-5,8-9,12-16H2,1H3
• InChIKey: BSPPPPZXUHDQLD-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 68.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.53
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-isocyano-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate (CID 140797156) is ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-isocyano-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate.

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

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

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

The InChIKey is BSPPPPZXUHDQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-3-33-25(32)19-8-4-17(5-9-19)14-23(31)29-13-12-21-22(16-29)30(28-24(21)27-2)15-18-6-10-20(26)11-7-18/h6-7,10-11,17,19H,3-5,8-9,12-16H2,1H3.

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

ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-isocyano-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate has a molecular weight of 452.53 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-isocyano-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 140797156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).