(2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]pentan-2-ol

C26H35N3O3 — CID 93218268

About (2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]pentan-2-ol

(2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]pentan-2-ol (PubChem CID 93218268) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is (2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]pentan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]pentan-2-ol
• PubChem CID: 93218268
• Molecular Formula: C26H35N3O3
• Molecular Weight: 437.58 g/mol
• Exact Mass: 437.27
• IUPAC Name: (2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]pentan-2-ol
• SMILES: CCC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C(C)C
• InChI: InChI=1S/C26H35N3O3/c1-6-10-22(30)17-28(19(2)3)18-25-20(4)27-29(21-11-8-7-9-12-21)26(25)32-24-15-13-23(31-5)14-16-24/h7-9,11-16,19,22,30H,6,10,17-18H2,1-5H3/t22-/m0/s1
• InChIKey: GUMRCQKYMOIWOK-QFIPXVFZSA-N
• XLogP: 5.35
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.58
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]pentan-2-ol?

The IUPAC name of (2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]pentan-2-ol (CID 93218268) is (2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]pentan-2-ol.

What is the SMILES notation for (2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]pentan-2-ol?

The canonical SMILES for (2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]pentan-2-ol is CCC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C(C)C.

What is the InChIKey of (2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]pentan-2-ol?

The InChIKey is GUMRCQKYMOIWOK-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-6-10-22(30)17-28(19(2)3)18-25-20(4)27-29(21-11-8-7-9-12-21)26(25)32-24-15-13-23(31-5)14-16-24/h7-9,11-16,19,22,30H,6,10,17-18H2,1-5H3/t22-/m0/s1.

What are the key properties of (2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]pentan-2-ol?

(2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]pentan-2-ol has a molecular weight of 437.58 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]pentan-2-ol is sourced from PubChem (CID 93218268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).