1-[cyclopropyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol

C31H35N3O4 — CID 42843044

About 1-[cyclopropyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol

1-[cyclopropyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 42843044) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is 1-[cyclopropyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[cyclopropyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
• PubChem CID: 42843044
• Molecular Formula: C31H35N3O4
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.26
• IUPAC Name: 1-[cyclopropyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
• SMILES: COc1ccccc1Oc1c(CN(CC(O)COc2ccccc2C)C2CC2)c(C)nn1-c1ccccc1
• InChI: InChI=1S/C31H35N3O4/c1-22-11-7-8-14-28(22)37-21-26(35)19-33(24-17-18-24)20-27-23(2)32-34(25-12-5-4-6-13-25)31(27)38-30-16-10-9-15-29(30)36-3/h4-16,24,26,35H,17-21H2,1-3H3
• InChIKey: RXASREUNYCSRMQ-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 68.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[cyclopropyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol (CID 42843044) is 1-[cyclopropyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol.

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

The canonical SMILES for 1-[cyclopropyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol is COc1ccccc1Oc1c(CN(CC(O)COc2ccccc2C)C2CC2)c(C)nn1-c1ccccc1.

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

The InChIKey is RXASREUNYCSRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-22-11-7-8-14-28(22)37-21-26(35)19-33(24-17-18-24)20-27-23(2)32-34(25-12-5-4-6-13-25)31(27)38-30-16-10-9-15-29(30)36-3/h4-16,24,26,35H,17-21H2,1-3H3.

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

1-[cyclopropyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 513.64 g/mol, XLogP of 5.69, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[cyclopropyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 42843044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).