(2R)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol

C26H32ClN3O3 — CID 93224584

About (2R)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol

(2R)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol (PubChem CID 93224584) has the molecular formula C26H32ClN3O3 and a molecular weight of 470.01 g/mol. Its IUPAC name is (2R)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
• PubChem CID: 93224584
• Molecular Formula: C26H32ClN3O3
• Molecular Weight: 470.01 g/mol
• Exact Mass: 469.21
• IUPAC Name: (2R)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
• SMILES: C=CCOC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)C(C)C
• InChI: InChI=1S/C26H32ClN3O3/c1-5-15-32-18-21(31)16-30(19(2)3)17-22-25(20-11-7-6-8-12-20)28-29(4)26(22)33-24-14-10-9-13-23(24)27/h5-14,19,21,31H,1,15-18H2,2-4H3/t21-/m1/s1
• InChIKey: NGVRVKOWWZIYCQ-OAQYLSRUSA-N
• XLogP: 5.31
• 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	470.01
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (2R)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol?

The IUPAC name of (2R)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol (CID 93224584) is (2R)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol.

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

The canonical SMILES for (2R)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol is C=CCOC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)C(C)C.

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

The InChIKey is NGVRVKOWWZIYCQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H32ClN3O3/c1-5-15-32-18-21(31)16-30(19(2)3)17-22-25(20-11-7-6-8-12-20)28-29(4)26(22)33-24-14-10-9-13-23(24)27/h5-14,19,21,31H,1,15-18H2,2-4H3/t21-/m1/s1.

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

(2R)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 470.01 g/mol, XLogP of 5.31, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 93224584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).