dimethyl 5-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate

C24H25N3O6 — CID 19275813

About dimethyl 5-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate (PubChem CID 19275813) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is dimethyl 5-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate
• PubChem CID: 19275813
• Molecular Formula: C24H25N3O6
• Molecular Weight: 451.48 g/mol
• Exact Mass: 451.17
• IUPAC Name: dimethyl 5-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(NC(=O)c2ccn(COc3ccc(C(C)C)cc3)n2)cc(C(=O)OC)c1
• InChI: InChI=1S/C24H25N3O6/c1-15(2)16-5-7-20(8-6-16)33-14-27-10-9-21(26-27)22(28)25-19-12-17(23(29)31-3)11-18(13-19)24(30)32-4/h5-13,15H,14H2,1-4H3,(H,25,28)
• InChIKey: BYVIWGHCMIOCPE-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.48
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate (CID 19275813) is dimethyl 5-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2ccn(COc3ccc(C(C)C)cc3)n2)cc(C(=O)OC)c1.

What is the InChIKey of dimethyl 5-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate?

The InChIKey is BYVIWGHCMIOCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6/c1-15(2)16-5-7-20(8-6-16)33-14-27-10-9-21(26-27)22(28)25-19-12-17(23(29)31-3)11-18(13-19)24(30)32-4/h5-13,15H,14H2,1-4H3,(H,25,28).

What are the key properties of dimethyl 5-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate?

dimethyl 5-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 451.48 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 19275813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).