(2R)-1-[benzyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol

C31H33N3O3 — CID 93224321

About (2R)-1-[benzyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol

(2R)-1-[benzyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 93224321) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is (2R)-1-[benzyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[benzyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
• PubChem CID: 93224321
• Molecular Formula: C31H33N3O3
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.25
• IUPAC Name: (2R)-1-[benzyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
• SMILES: C#CCOC[C@H](O)CN(Cc1ccccc1)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1
• InChI: InChI=1S/C31H33N3O3/c1-3-20-36-24-27(35)22-33(21-25-14-8-5-9-15-25)23-29-30(4-2)32-34(26-16-10-6-11-17-26)31(29)37-28-18-12-7-13-19-28/h1,5-19,27,35H,4,20-24H2,2H3/t27-/m1/s1
• InChIKey: KGWJZWRZLJXCAK-HHHXNRCGSA-N
• XLogP: 5.24
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[benzyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol (CID 93224321) is (2R)-1-[benzyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol.

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

The canonical SMILES for (2R)-1-[benzyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol is C#CCOC[C@H](O)CN(Cc1ccccc1)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1.

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

The InChIKey is KGWJZWRZLJXCAK-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-3-20-36-24-27(35)22-33(21-25-14-8-5-9-15-25)23-29-30(4-2)32-34(26-16-10-6-11-17-26)31(29)37-28-18-12-7-13-19-28/h1,5-19,27,35H,4,20-24H2,2H3/t27-/m1/s1.

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

(2R)-1-[benzyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 495.62 g/mol, XLogP of 5.24, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[benzyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 93224321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).