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

C26H29N3O4 — CID 46026653

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

1-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-methoxypropan-2-ol (PubChem CID 46026653) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-methoxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-methoxypropan-2-ol
• PubChem CID: 46026653
• Molecular Formula: C26H29N3O4
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.22
• IUPAC Name: 1-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-methoxypropan-2-ol
• SMILES: COCC(O)CN(Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1
• InChI: InChI=1S/C26H29N3O4/c1-20-25(18-28(16-22(30)19-31-2)17-24-14-9-15-32-24)26(33-23-12-7-4-8-13-23)29(27-20)21-10-5-3-6-11-21/h3-15,22,30H,16-19H2,1-2H3
• InChIKey: PDFXLOPPNZMPND-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 72.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-methoxypropan-2-ol (CID 46026653) is 1-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-methoxypropan-2-ol.

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

The canonical SMILES for 1-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-methoxypropan-2-ol is COCC(O)CN(Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1.

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

The InChIKey is PDFXLOPPNZMPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-20-25(18-28(16-22(30)19-31-2)17-24-14-9-15-32-24)26(33-23-12-7-4-8-13-23)29(27-20)21-10-5-3-6-11-21/h3-15,22,30H,16-19H2,1-2H3.

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

1-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-methoxypropan-2-ol has a molecular weight of 447.54 g/mol, XLogP of 4.58, 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-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-methoxypropan-2-ol is sourced from PubChem (CID 46026653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).