(2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol

C27H33N3O3 — CID 93218041

About (2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol

(2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol (PubChem CID 93218041) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is (2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
• PubChem CID: 93218041
• Molecular Formula: C27H33N3O3
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.25
• IUPAC Name: (2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
• SMILES: C=CCC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)C1CC1
• InChI: InChI=1S/C27H33N3O3/c1-4-5-12-23(31)18-29(21-15-16-21)19-26-20(2)28-30(22-10-7-6-8-11-22)27(26)33-25-14-9-13-24(17-25)32-3/h4,6-11,13-14,17,21,23,31H,1,5,12,15-16,18-19H2,2-3H3/t23-/m1/s1
• InChIKey: DQAKUMVPNOACMG-HSZRJFAPSA-N
• XLogP: 5.27
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol?

The IUPAC name of (2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol (CID 93218041) is (2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol.

What is the SMILES notation for (2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol?

The canonical SMILES for (2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol is C=CCC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)C1CC1.

What is the InChIKey of (2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol?

The InChIKey is DQAKUMVPNOACMG-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-4-5-12-23(31)18-29(21-15-16-21)19-26-20(2)28-30(22-10-7-6-8-11-22)27(26)33-25-14-9-13-24(17-25)32-3/h4,6-11,13-14,17,21,23,31H,1,5,12,15-16,18-19H2,2-3H3/t23-/m1/s1.

What are the key properties of (2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol?

(2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol has a molecular weight of 447.58 g/mol, XLogP of 5.27, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol is sourced from PubChem (CID 93218041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).