1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-(furan-2-ylmethoxy)propan-2-ol

C28H30ClN3O4 — CID 42843018

About 1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-(furan-2-ylmethoxy)propan-2-ol

1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-(furan-2-ylmethoxy)propan-2-ol (PubChem CID 42843018) has the molecular formula C28H30ClN3O4 and a molecular weight of 508.02 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-(furan-2-ylmethoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-(furan-2-ylmethoxy)propan-2-ol
• PubChem CID: 42843018
• Molecular Formula: C28H30ClN3O4
• Molecular Weight: 508.02 g/mol
• Exact Mass: 507.19
• IUPAC Name: 1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-(furan-2-ylmethoxy)propan-2-ol
• SMILES: Cc1nn(-c2cccc(Cl)c2)c(Oc2ccccc2)c1CN(CC(O)COCc1ccco1)C1CC1
• InChI: InChI=1S/C28H30ClN3O4/c1-20-27(17-31(22-12-13-22)16-24(33)18-34-19-26-11-6-14-35-26)28(36-25-9-3-2-4-10-25)32(30-20)23-8-5-7-21(29)15-23/h2-11,14-15,22,24,33H,12-13,16-19H2,1H3
• InChIKey: LWFRLXVBCUEKOW-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 72.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.02
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-(furan-2-ylmethoxy)propan-2-ol?

The IUPAC name of 1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-(furan-2-ylmethoxy)propan-2-ol (CID 42843018) is 1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-(furan-2-ylmethoxy)propan-2-ol.

What is the SMILES notation for 1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-(furan-2-ylmethoxy)propan-2-ol?

The canonical SMILES for 1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-(furan-2-ylmethoxy)propan-2-ol is Cc1nn(-c2cccc(Cl)c2)c(Oc2ccccc2)c1CN(CC(O)COCc1ccco1)C1CC1.

What is the InChIKey of 1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-(furan-2-ylmethoxy)propan-2-ol?

The InChIKey is LWFRLXVBCUEKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O4/c1-20-27(17-31(22-12-13-22)16-24(33)18-34-19-26-11-6-14-35-26)28(36-25-9-3-2-4-10-25)32(30-20)23-8-5-7-21(29)15-23/h2-11,14-15,22,24,33H,12-13,16-19H2,1H3.

What are the key properties of 1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-(furan-2-ylmethoxy)propan-2-ol?

1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-(furan-2-ylmethoxy)propan-2-ol has a molecular weight of 508.02 g/mol, XLogP of 5.76, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-(furan-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 42843018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).