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

C23H28ClN3O2 — CID 93224582

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

(2S)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol (PubChem CID 93224582) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is (2S)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol
• PubChem CID: 93224582
• Molecular Formula: C23H28ClN3O2
• Molecular Weight: 413.95 g/mol
• Exact Mass: 413.19
• IUPAC Name: (2S)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol
• SMILES: CC(C)N(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)C[C@H](C)O
• InChI: InChI=1S/C23H28ClN3O2/c1-16(2)27(14-17(3)28)15-19-22(18-10-6-5-7-11-18)25-26(4)23(19)29-21-13-9-8-12-20(21)24/h5-13,16-17,28H,14-15H2,1-4H3/t17-/m0/s1
• InChIKey: BRRJKCUYQKOGPJ-KRWDZBQOSA-N
• XLogP: 5.12
• TPSA: 50.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.95
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol (CID 93224582) is (2S)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol.

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

The canonical SMILES for (2S)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol is CC(C)N(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)C[C@H](C)O.

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

The InChIKey is BRRJKCUYQKOGPJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c1-16(2)27(14-17(3)28)15-19-22(18-10-6-5-7-11-18)25-26(4)23(19)29-21-13-9-8-12-20(21)24/h5-13,16-17,28H,14-15H2,1-4H3/t17-/m0/s1.

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

(2S)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol has a molecular weight of 413.95 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol is sourced from PubChem (CID 93224582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).