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

C27H34ClN3O4 — CID 46026091

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

1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-ethoxypropan-2-ol (PubChem CID 46026091) has the molecular formula C27H34ClN3O4 and a molecular weight of 500.04 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-ethoxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-ethoxypropan-2-ol
• PubChem CID: 46026091
• Molecular Formula: C27H34ClN3O4
• Molecular Weight: 500.04 g/mol
• Exact Mass: 499.22
• IUPAC Name: 1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-ethoxypropan-2-ol
• SMILES: CCOCC(O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1)CC1CCCO1
• InChI: InChI=1S/C27H34ClN3O4/c1-3-33-19-22(32)16-31(17-24-10-7-15-34-24)18-25-26(20-8-5-4-6-9-20)29-30(2)27(25)35-23-13-11-21(28)12-14-23/h4-6,8-9,11-14,22,24,32H,3,7,10,15-19H2,1-2H3
• InChIKey: SLYHRRLPTAZKKW-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 68.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.04
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-ethoxypropan-2-ol (CID 46026091) is 1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-ethoxypropan-2-ol.

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

The canonical SMILES for 1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-ethoxypropan-2-ol is CCOCC(O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1)CC1CCCO1.

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

The InChIKey is SLYHRRLPTAZKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O4/c1-3-33-19-22(32)16-31(17-24-10-7-15-34-24)18-25-26(20-8-5-4-6-9-20)29-30(2)27(25)35-23-13-11-21(28)12-14-23/h4-6,8-9,11-14,22,24,32H,3,7,10,15-19H2,1-2H3.

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

1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-ethoxypropan-2-ol has a molecular weight of 500.04 g/mol, XLogP of 4.91, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-ethoxypropan-2-ol is sourced from PubChem (CID 46026091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).