1-[furan-2-ylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]pentan-2-ol

C28H33N3O3 — CID 46025997

About 1-[furan-2-ylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]pentan-2-ol

1-[furan-2-ylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]pentan-2-ol (PubChem CID 46025997) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-[furan-2-ylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]pentan-2-ol.

Molecular Properties

• Compound Name: 1-[furan-2-ylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]pentan-2-ol
• PubChem CID: 46025997
• Molecular Formula: C28H33N3O3
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.25
• IUPAC Name: 1-[furan-2-ylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]pentan-2-ol
• SMILES: CCCC(O)CN(Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1
• InChI: InChI=1S/C28H33N3O3/c1-4-10-24(32)18-30(19-26-15-9-16-33-26)20-27-22(3)29-31(23-12-6-5-7-13-23)28(27)34-25-14-8-11-21(2)17-25/h5-9,11-17,24,32H,4,10,18-20H2,1-3H3
• InChIKey: UGBJUOXIVDPOCU-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 63.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[furan-2-ylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]pentan-2-ol (CID 46025997) is 1-[furan-2-ylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]pentan-2-ol.

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

The canonical SMILES for 1-[furan-2-ylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]pentan-2-ol is CCCC(O)CN(Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1.

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

The InChIKey is UGBJUOXIVDPOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-4-10-24(32)18-30(19-26-15-9-16-33-26)20-27-22(3)29-31(23-12-6-5-7-13-23)28(27)34-25-14-8-11-21(2)17-25/h5-9,11-17,24,32H,4,10,18-20H2,1-3H3.

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

1-[furan-2-ylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]pentan-2-ol has a molecular weight of 459.59 g/mol, XLogP of 6.04, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[furan-2-ylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]pentan-2-ol is sourced from PubChem (CID 46025997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).