1-[furan-2-ylmethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol

C27H31N3O4 — CID 46025945

About 1-[furan-2-ylmethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol

1-[furan-2-ylmethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol (PubChem CID 46025945) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 1-[furan-2-ylmethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol.

Molecular Properties

• Compound Name: 1-[furan-2-ylmethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol
• PubChem CID: 46025945
• Molecular Formula: C27H31N3O4
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.23
• IUPAC Name: 1-[furan-2-ylmethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol
• SMILES: CCC(O)CN(Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC
• InChI: InChI=1S/C27H31N3O4/c1-4-22(31)17-29(18-23-13-10-16-33-23)19-24-20(2)28-30(21-11-6-5-7-12-21)27(24)34-26-15-9-8-14-25(26)32-3/h5-16,22,31H,4,17-19H2,1-3H3
• InChIKey: XSAYZVBWKILLQQ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 72.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[furan-2-ylmethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol?

The IUPAC name of 1-[furan-2-ylmethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol (CID 46025945) is 1-[furan-2-ylmethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol.

What is the SMILES notation for 1-[furan-2-ylmethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol?

The canonical SMILES for 1-[furan-2-ylmethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol is CCC(O)CN(Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC.

What is the InChIKey of 1-[furan-2-ylmethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol?

The InChIKey is XSAYZVBWKILLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-4-22(31)17-29(18-23-13-10-16-33-23)19-24-20(2)28-30(21-11-6-5-7-12-21)27(24)34-26-15-9-8-14-25(26)32-3/h5-16,22,31H,4,17-19H2,1-3H3.

What are the key properties of 1-[furan-2-ylmethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol?

1-[furan-2-ylmethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol has a molecular weight of 461.56 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[furan-2-ylmethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol is sourced from PubChem (CID 46025945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).