propan-2-yl 1-ethyl-4-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate

C30H33N3O5 — CID 19404466

About propan-2-yl 1-ethyl-4-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate

propan-2-yl 1-ethyl-4-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate (PubChem CID 19404466) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is propan-2-yl 1-ethyl-4-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 1-ethyl-4-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate
• PubChem CID: 19404466
• Molecular Formula: C30H33N3O5
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.24
• IUPAC Name: propan-2-yl 1-ethyl-4-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate
• SMILES: CCn1cc(NC(=O)c2ccc(COc3ccc(C(C)(C)c4ccccc4)cc3)o2)c(C(=O)OC(C)C)n1
• InChI: InChI=1S/C30H33N3O5/c1-6-33-18-25(27(32-33)29(35)37-20(2)3)31-28(34)26-17-16-24(38-26)19-36-23-14-12-22(13-15-23)30(4,5)21-10-8-7-9-11-21/h7-18,20H,6,19H2,1-5H3,(H,31,34)
• InChIKey: VDYOJPUWRRYMNW-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 95.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-ethyl-4-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate?

The IUPAC name of propan-2-yl 1-ethyl-4-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate (CID 19404466) is propan-2-yl 1-ethyl-4-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate.

What is the SMILES notation for propan-2-yl 1-ethyl-4-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate?

The canonical SMILES for propan-2-yl 1-ethyl-4-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate is CCn1cc(NC(=O)c2ccc(COc3ccc(C(C)(C)c4ccccc4)cc3)o2)c(C(=O)OC(C)C)n1.

What is the InChIKey of propan-2-yl 1-ethyl-4-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate?

The InChIKey is VDYOJPUWRRYMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O5/c1-6-33-18-25(27(32-33)29(35)37-20(2)3)31-28(34)26-17-16-24(38-26)19-36-23-14-12-22(13-15-23)30(4,5)21-10-8-7-9-11-21/h7-18,20H,6,19H2,1-5H3,(H,31,34).

What are the key properties of propan-2-yl 1-ethyl-4-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate?

propan-2-yl 1-ethyl-4-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate has a molecular weight of 515.61 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 1-ethyl-4-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate is sourced from PubChem (CID 19404466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).