(2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenylpropan-2-ol

C32H37N3O3 — CID 93217719

About (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenylpropan-2-ol

(2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenylpropan-2-ol (PubChem CID 93217719) has the molecular formula C32H37N3O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenylpropan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenylpropan-2-ol
• PubChem CID: 93217719
• Molecular Formula: C32H37N3O3
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.28
• IUPAC Name: (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenylpropan-2-ol
• SMILES: CCc1nn(-c2ccccc2)c(Oc2ccccc2)c1CN(C[C@H](O)Cc1ccccc1)C[C@H]1CCCO1
• InChI: InChI=1S/C32H37N3O3/c1-2-31-30(32(38-28-17-10-5-11-18-28)35(33-31)26-15-8-4-9-16-26)24-34(23-29-19-12-20-37-29)22-27(36)21-25-13-6-3-7-14-25/h3-11,13-18,27,29,36H,2,12,19-24H2,1H3/t27-,29-/m1/s1
• InChIKey: SEKVNHIOSTWNSO-XRKRLSELSA-N
• XLogP: 5.81
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenylpropan-2-ol?

The IUPAC name of (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenylpropan-2-ol (CID 93217719) is (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenylpropan-2-ol.

What is the SMILES notation for (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenylpropan-2-ol?

The canonical SMILES for (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenylpropan-2-ol is CCc1nn(-c2ccccc2)c(Oc2ccccc2)c1CN(C[C@H](O)Cc1ccccc1)C[C@H]1CCCO1.

What is the InChIKey of (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenylpropan-2-ol?

The InChIKey is SEKVNHIOSTWNSO-XRKRLSELSA-N. The full InChI is InChI=1S/C32H37N3O3/c1-2-31-30(32(38-28-17-10-5-11-18-28)35(33-31)26-15-8-4-9-16-26)24-34(23-29-19-12-20-37-29)22-27(36)21-25-13-6-3-7-14-25/h3-11,13-18,27,29,36H,2,12,19-24H2,1H3/t27-,29-/m1/s1.

What are the key properties of (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenylpropan-2-ol?

(2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenylpropan-2-ol has a molecular weight of 511.67 g/mol, XLogP of 5.81, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenylpropan-2-ol is sourced from PubChem (CID 93217719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).