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

C27H31N3O3 — CID 93219945

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

(2S)-1-[furan-2-ylmethyl-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl]amino]pentan-2-ol (PubChem CID 93219945) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is (2S)-1-[furan-2-ylmethyl-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl]amino]pentan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[furan-2-ylmethyl-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl]amino]pentan-2-ol
• PubChem CID: 93219945
• Molecular Formula: C27H31N3O3
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.24
• IUPAC Name: (2S)-1-[furan-2-ylmethyl-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl]amino]pentan-2-ol
• SMILES: CCC[C@H](O)CN(Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1
• InChI: InChI=1S/C27H31N3O3/c1-3-11-22(31)18-30(19-24-16-10-17-32-24)20-25-26(21-12-6-4-7-13-21)28-29(2)27(25)33-23-14-8-5-9-15-23/h4-10,12-17,22,31H,3,11,18-20H2,1-2H3/t22-/m0/s1
• InChIKey: JZKBZIHOIVDLNX-QFIPXVFZSA-N
• XLogP: 5.64
• TPSA: 63.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[furan-2-ylmethyl-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl]amino]pentan-2-ol (CID 93219945) is (2S)-1-[furan-2-ylmethyl-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl]amino]pentan-2-ol.

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

The canonical SMILES for (2S)-1-[furan-2-ylmethyl-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl]amino]pentan-2-ol is CCC[C@H](O)CN(Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1.

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

The InChIKey is JZKBZIHOIVDLNX-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-3-11-22(31)18-30(19-24-16-10-17-32-24)20-25-26(21-12-6-4-7-13-21)28-29(2)27(25)33-23-14-8-5-9-15-23/h4-10,12-17,22,31H,3,11,18-20H2,1-2H3/t22-/m0/s1.

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

(2S)-1-[furan-2-ylmethyl-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl]amino]pentan-2-ol has a molecular weight of 445.56 g/mol, XLogP of 5.64, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[furan-2-ylmethyl-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl]amino]pentan-2-ol is sourced from PubChem (CID 93219945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).