(2R)-1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol

C24H30ClN3O3 — CID 93218572

About (2R)-1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol

(2R)-1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol (PubChem CID 93218572) has the molecular formula C24H30ClN3O3 and a molecular weight of 443.98 g/mol. Its IUPAC name is (2R)-1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol
• PubChem CID: 93218572
• Molecular Formula: C24H30ClN3O3
• Molecular Weight: 443.98 g/mol
• Exact Mass: 443.20
• IUPAC Name: (2R)-1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol
• SMILES: CC[C@@H](O)CN(CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1
• InChI: InChI=1S/C24H30ClN3O3/c1-4-20(29)16-28(14-15-30-3)17-22-23(18-8-6-5-7-9-18)26-27(2)24(22)31-21-12-10-19(25)11-13-21/h5-13,20,29H,4,14-17H2,1-3H3/t20-/m1/s1
• InChIKey: VXCJSRHERMURIM-HXUWFJFHSA-N
• XLogP: 4.75
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.98
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol?

The IUPAC name of (2R)-1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol (CID 93218572) is (2R)-1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol.

What is the SMILES notation for (2R)-1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol?

The canonical SMILES for (2R)-1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol is CC[C@@H](O)CN(CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1.

What is the InChIKey of (2R)-1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol?

The InChIKey is VXCJSRHERMURIM-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H30ClN3O3/c1-4-20(29)16-28(14-15-30-3)17-22-23(18-8-6-5-7-9-18)26-27(2)24(22)31-21-12-10-19(25)11-13-21/h5-13,20,29H,4,14-17H2,1-3H3/t20-/m1/s1.

What are the key properties of (2R)-1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol?

(2R)-1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol has a molecular weight of 443.98 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol is sourced from PubChem (CID 93218572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).