1-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol

C30H35N3O4 — CID 42843163

About 1-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol

1-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol (PubChem CID 42843163) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is 1-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol
• PubChem CID: 42843163
• Molecular Formula: C30H35N3O4
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.26
• IUPAC Name: 1-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol
• SMILES: COCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)CC(O)COc1ccccc1
• InChI: InChI=1S/C30H35N3O4/c1-23-11-10-16-28(19-23)37-30-29(24(2)31-33(30)25-12-6-4-7-13-25)21-32(17-18-35-3)20-26(34)22-36-27-14-8-5-9-15-27/h4-16,19,26,34H,17-18,20-22H2,1-3H3
• InChIKey: IYECYJKVHXGLLD-UHFFFAOYSA-N
• XLogP: 5.17
• 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	501.63
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol (CID 42843163) is 1-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol.

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

The canonical SMILES for 1-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol is COCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)CC(O)COc1ccccc1.

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

The InChIKey is IYECYJKVHXGLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-23-11-10-16-28(19-23)37-30-29(24(2)31-33(30)25-12-6-4-7-13-25)21-32(17-18-35-3)20-26(34)22-36-27-14-8-5-9-15-27/h4-16,19,26,34H,17-18,20-22H2,1-3H3.

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

1-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol has a molecular weight of 501.63 g/mol, XLogP of 5.17, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 42843163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).