1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol

C29H38ClN3O4 — CID 46025793

About 1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol

1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol (PubChem CID 46025793) has the molecular formula C29H38ClN3O4 and a molecular weight of 528.09 g/mol. Its IUPAC name is 1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
• PubChem CID: 46025793
• Molecular Formula: C29H38ClN3O4
• Molecular Weight: 528.09 g/mol
• Exact Mass: 527.26
• IUPAC Name: 1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
• SMILES: Cc1nn(-c2ccccc2)c(Oc2ccccc2Cl)c1CN(CC(O)COCC(C)C)CC1CCCO1
• InChI: InChI=1S/C29H38ClN3O4/c1-21(2)19-35-20-24(34)16-32(17-25-12-9-15-36-25)18-26-22(3)31-33(23-10-5-4-6-11-23)29(26)37-28-14-8-7-13-27(28)30/h4-8,10-11,13-14,21,24-25,34H,9,12,15-20H2,1-3H3
• InChIKey: NQDQCBLOTFRIRX-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 68.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.09
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol?

The IUPAC name of 1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol (CID 46025793) is 1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol.

What is the SMILES notation for 1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol?

The canonical SMILES for 1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol is Cc1nn(-c2ccccc2)c(Oc2ccccc2Cl)c1CN(CC(O)COCC(C)C)CC1CCCO1.

What is the InChIKey of 1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol?

The InChIKey is NQDQCBLOTFRIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN3O4/c1-21(2)19-35-20-24(34)16-32(17-25-12-9-15-36-25)18-26-22(3)31-33(23-10-5-4-6-11-23)29(26)37-28-14-8-7-13-27(28)30/h4-8,10-11,13-14,21,24-25,34H,9,12,15-20H2,1-3H3.

What are the key properties of 1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol?

1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol has a molecular weight of 528.09 g/mol, XLogP of 5.64, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol is sourced from PubChem (CID 46025793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).