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

C30H34FN3O3 — CID 118561564

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

ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate (PubChem CID 118561564) has the molecular formula C30H34FN3O3 and a molecular weight of 503.62 g/mol. Its IUPAC name is ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-phenyl-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-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
• PubChem CID: 118561564
• Molecular Formula: C30H34FN3O3
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.26
• IUPAC Name: ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
• SMILES: CCOC(=O)C1CCC(CC(=O)N2CCc3c(-c4ccccc4)nn(Cc4ccc(F)cc4)c3C2)CC1
• InChI: InChI=1S/C30H34FN3O3/c1-2-37-30(36)24-12-8-21(9-13-24)18-28(35)33-17-16-26-27(20-33)34(19-22-10-14-25(31)15-11-22)32-29(26)23-6-4-3-5-7-23/h3-7,10-11,14-15,21,24H,2,8-9,12-13,16-20H2,1H3
• InChIKey: IMVJNTGIPNVRRE-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-phenyl-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-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate (CID 118561564) is ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-phenyl-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-phenyl-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-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(CC(=O)N2CCc3c(-c4ccccc4)nn(Cc4ccc(F)cc4)c3C2)CC1.

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

The InChIKey is IMVJNTGIPNVRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O3/c1-2-37-30(36)24-12-8-21(9-13-24)18-28(35)33-17-16-26-27(20-33)34(19-22-10-14-25(31)15-11-22)32-29(26)23-6-4-3-5-7-23/h3-7,10-11,14-15,21,24H,2,8-9,12-13,16-20H2,1H3.

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

ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate has a molecular weight of 503.62 g/mol, XLogP of 5.38, 7 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-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118561564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).