(2R)-1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol

C29H38N4O4 — CID 93220096

About (2R)-1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol

(2R)-1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol (PubChem CID 93220096) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is (2R)-1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol
• PubChem CID: 93220096
• Molecular Formula: C29H38N4O4
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.29
• IUPAC Name: (2R)-1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol
• SMILES: Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1CN(C[C@H](O)CN1CCOCC1)C[C@@H]1CCCO1
• InChI: InChI=1S/C29H38N4O4/c1-23-28(29(37-26-11-6-3-7-12-26)33(30-23)24-9-4-2-5-10-24)22-32(21-27-13-8-16-36-27)20-25(34)19-31-14-17-35-18-15-31/h2-7,9-12,25,27,34H,8,13-22H2,1H3/t25-,27+/m1/s1
• InChIKey: UWRPLLSNNGEQRD-VPUSJEBWSA-N
• XLogP: 3.65
• TPSA: 72.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol (CID 93220096) is (2R)-1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol.

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

The canonical SMILES for (2R)-1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol is Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1CN(C[C@H](O)CN1CCOCC1)C[C@@H]1CCCO1.

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

The InChIKey is UWRPLLSNNGEQRD-VPUSJEBWSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-23-28(29(37-26-11-6-3-7-12-26)33(30-23)24-9-4-2-5-10-24)22-32(21-27-13-8-16-36-27)20-25(34)19-31-14-17-35-18-15-31/h2-7,9-12,25,27,34H,8,13-22H2,1H3/t25-,27+/m1/s1.

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

(2R)-1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol has a molecular weight of 506.65 g/mol, XLogP of 3.65, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol is sourced from PubChem (CID 93220096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).