ethyl 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2-difluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylate

C30H37F2N3O4 — CID 66810706

About ethyl 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2-difluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylate

ethyl 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2-difluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylate (PubChem CID 66810706) has the molecular formula C30H37F2N3O4 and a molecular weight of 541.64 g/mol. Its IUPAC name is ethyl 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2-difluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2-difluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylate
• PubChem CID: 66810706
• Molecular Formula: C30H37F2N3O4
• Molecular Weight: 541.64 g/mol
• Exact Mass: 541.28
• IUPAC Name: ethyl 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2-difluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylate
• SMILES: CCOC(=O)C1CCCC(c2cccc(NC(c3c(C)[nH]n(-c4ccc(C)c(C)c4)c3=O)C(C)(F)F)c2O)C1
• InChI: InChI=1S/C30H37F2N3O4/c1-6-39-29(38)21-10-7-9-20(16-21)23-11-8-12-24(26(23)36)33-27(30(5,31)32)25-19(4)34-35(28(25)37)22-14-13-17(2)18(3)15-22/h8,11-15,20-21,27,33-34,36H,6-7,9-10,16H2,1-5H3
• InChIKey: FZHZHQHSJNIMRP-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 96.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.64
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2-difluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylate?

The IUPAC name of ethyl 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2-difluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylate (CID 66810706) is ethyl 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2-difluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylate.

What is the SMILES notation for ethyl 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2-difluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylate?

The canonical SMILES for ethyl 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2-difluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCCC(c2cccc(NC(c3c(C)[nH]n(-c4ccc(C)c(C)c4)c3=O)C(C)(F)F)c2O)C1.

What is the InChIKey of ethyl 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2-difluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylate?

The InChIKey is FZHZHQHSJNIMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N3O4/c1-6-39-29(38)21-10-7-9-20(16-21)23-11-8-12-24(26(23)36)33-27(30(5,31)32)25-19(4)34-35(28(25)37)22-14-13-17(2)18(3)15-22/h8,11-15,20-21,27,33-34,36H,6-7,9-10,16H2,1-5H3.

What are the key properties of ethyl 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2-difluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylate?

ethyl 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2-difluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylate has a molecular weight of 541.64 g/mol, XLogP of 6.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2-difluoropropyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 66810706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).