1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]hex-5-en-2-ol

C26H33N3O2 — CID 46025468

About 1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]hex-5-en-2-ol

1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]hex-5-en-2-ol (PubChem CID 46025468) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]hex-5-en-2-ol.

Molecular Properties

• Compound Name: 1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]hex-5-en-2-ol
• PubChem CID: 46025468
• Molecular Formula: C26H33N3O2
• Molecular Weight: 419.57 g/mol
• Exact Mass: 419.26
• IUPAC Name: 1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]hex-5-en-2-ol
• SMILES: C=CCCC(O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)C(C)C
• InChI: InChI=1S/C26H33N3O2/c1-5-6-15-23(30)18-28(20(2)3)19-25-21(4)27-29(22-13-9-7-10-14-22)26(25)31-24-16-11-8-12-17-24/h5,7-14,16-17,20,23,30H,1,6,15,18-19H2,2-4H3
• InChIKey: HQMPYLWQOJPZRP-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 50.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.57
LogP ≤ 5	5.51
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-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]hex-5-en-2-ol?

The IUPAC name of 1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]hex-5-en-2-ol (CID 46025468) is 1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]hex-5-en-2-ol.

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

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

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

The InChIKey is HQMPYLWQOJPZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-5-6-15-23(30)18-28(20(2)3)19-25-21(4)27-29(22-13-9-7-10-14-22)26(25)31-24-16-11-8-12-17-24/h5,7-14,16-17,20,23,30H,1,6,15,18-19H2,2-4H3.

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

1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]hex-5-en-2-ol has a molecular weight of 419.57 g/mol, XLogP of 5.51, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]hex-5-en-2-ol is sourced from PubChem (CID 46025468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).