(2R)-1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-phenoxypropan-2-ol

C31H30FN3O4 — CID 93219542

About (2R)-1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-phenoxypropan-2-ol

(2R)-1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-phenoxypropan-2-ol (PubChem CID 93219542) has the molecular formula C31H30FN3O4 and a molecular weight of 527.60 g/mol. Its IUPAC name is (2R)-1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-phenoxypropan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-phenoxypropan-2-ol
• PubChem CID: 93219542
• Molecular Formula: C31H30FN3O4
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.22
• IUPAC Name: (2R)-1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-phenoxypropan-2-ol
• SMILES: Cn1nc(-c2ccccc2)c(CN(Cc2ccco2)C[C@@H](O)COc2ccccc2)c1Oc1cccc(F)c1
• InChI: InChI=1S/C31H30FN3O4/c1-34-31(39-27-15-8-12-24(32)18-27)29(30(33-34)23-10-4-2-5-11-23)21-35(20-28-16-9-17-37-28)19-25(36)22-38-26-13-6-3-7-14-26/h2-18,25,36H,19-22H2,1H3/t25-/m1/s1
• InChIKey: XOTXLTHIHCQPNZ-RUZDIDTESA-N
• XLogP: 6.05
• TPSA: 72.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-phenoxypropan-2-ol?

The IUPAC name of (2R)-1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-phenoxypropan-2-ol (CID 93219542) is (2R)-1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-phenoxypropan-2-ol.

What is the SMILES notation for (2R)-1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-phenoxypropan-2-ol?

The canonical SMILES for (2R)-1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-phenoxypropan-2-ol is Cn1nc(-c2ccccc2)c(CN(Cc2ccco2)C[C@@H](O)COc2ccccc2)c1Oc1cccc(F)c1.

What is the InChIKey of (2R)-1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-phenoxypropan-2-ol?

The InChIKey is XOTXLTHIHCQPNZ-RUZDIDTESA-N. The full InChI is InChI=1S/C31H30FN3O4/c1-34-31(39-27-15-8-12-24(32)18-27)29(30(33-34)23-10-4-2-5-11-23)21-35(20-28-16-9-17-37-28)19-25(36)22-38-26-13-6-3-7-14-26/h2-18,25,36H,19-22H2,1H3/t25-/m1/s1.

What are the key properties of (2R)-1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-phenoxypropan-2-ol?

(2R)-1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-phenoxypropan-2-ol has a molecular weight of 527.60 g/mol, XLogP of 6.05, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 93219542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).