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

C28H37N3O4 — CID 93224435

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

(2S)-1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol (PubChem CID 93224435) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is (2S)-1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
• PubChem CID: 93224435
• Molecular Formula: C28H37N3O4
• Molecular Weight: 479.62 g/mol
• Exact Mass: 479.28
• IUPAC Name: (2S)-1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
• SMILES: C=CCOC[C@@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C(C)C
• InChI: InChI=1S/C28H37N3O4/c1-6-17-34-20-23(32)18-30(21(3)4)19-26-27(7-2)29-31(22-11-9-8-10-12-22)28(26)35-25-15-13-24(33-5)14-16-25/h6,8-16,21,23,32H,1,7,17-20H2,2-5H3/t23-/m0/s1
• InChIKey: QCISBSFIYOSABL-QHCPKHFHSA-N
• XLogP: 5.01
• TPSA: 68.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.62
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol (CID 93224435) is (2S)-1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol.

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

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

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

The InChIKey is QCISBSFIYOSABL-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-6-17-34-20-23(32)18-30(21(3)4)19-26-27(7-2)29-31(22-11-9-8-10-12-22)28(26)35-25-15-13-24(33-5)14-16-25/h6,8-16,21,23,32H,1,7,17-20H2,2-5H3/t23-/m0/s1.

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

(2S)-1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 479.62 g/mol, XLogP of 5.01, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 93224435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).