1-[cyclopropylmethyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]hex-5-en-2-ol

C28H35N3O2 — CID 46029359

About 1-[cyclopropylmethyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]hex-5-en-2-ol

1-[cyclopropylmethyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]hex-5-en-2-ol (PubChem CID 46029359) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 1-[cyclopropylmethyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]hex-5-en-2-ol.

Molecular Properties

• Compound Name: 1-[cyclopropylmethyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]hex-5-en-2-ol
• PubChem CID: 46029359
• Molecular Formula: C28H35N3O2
• Molecular Weight: 445.61 g/mol
• Exact Mass: 445.27
• IUPAC Name: 1-[cyclopropylmethyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]hex-5-en-2-ol
• SMILES: C=CCCC(O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)CC1CC1
• InChI: InChI=1S/C28H35N3O2/c1-3-5-14-24(32)20-30(19-22-17-18-22)21-26-27(4-2)29-31(23-12-8-6-9-13-23)28(26)33-25-15-10-7-11-16-25/h3,6-13,15-16,22,24,32H,1,4-5,14,17-21H2,2H3
• InChIKey: WHNIARBJICOFNS-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 50.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.61
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[cyclopropylmethyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]hex-5-en-2-ol (CID 46029359) is 1-[cyclopropylmethyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]hex-5-en-2-ol.

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

The canonical SMILES for 1-[cyclopropylmethyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]hex-5-en-2-ol is C=CCCC(O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)CC1CC1.

What is the InChIKey of 1-[cyclopropylmethyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]hex-5-en-2-ol?

The InChIKey is WHNIARBJICOFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-3-5-14-24(32)20-30(19-22-17-18-22)21-26-27(4-2)29-31(23-12-8-6-9-13-23)28(26)33-25-15-10-7-11-16-25/h3,6-13,15-16,22,24,32H,1,4-5,14,17-21H2,2H3.

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

1-[cyclopropylmethyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]hex-5-en-2-ol has a molecular weight of 445.61 g/mol, XLogP of 5.77, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[cyclopropylmethyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]hex-5-en-2-ol is sourced from PubChem (CID 46029359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).