1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol

C28H32ClN3O4 — CID 46025818

About 1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol

1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol (PubChem CID 46025818) has the molecular formula C28H32ClN3O4 and a molecular weight of 510.03 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol
• PubChem CID: 46025818
• Molecular Formula: C28H32ClN3O4
• Molecular Weight: 510.03 g/mol
• Exact Mass: 509.21
• IUPAC Name: 1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol
• SMILES: Cc1nn(-c2ccccc2)c(Oc2ccc(Cl)cc2)c1CN(Cc1ccco1)CC(O)COC(C)C
• InChI: InChI=1S/C28H32ClN3O4/c1-20(2)35-19-24(33)16-31(17-26-10-7-15-34-26)18-27-21(3)30-32(23-8-5-4-6-9-23)28(27)36-25-13-11-22(29)12-14-25/h4-15,20,24,33H,16-19H2,1-3H3
• InChIKey: YDTOIKGLRCVSGH-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 72.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.03
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol (CID 46025818) is 1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol.

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

The canonical SMILES for 1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol is Cc1nn(-c2ccccc2)c(Oc2ccc(Cl)cc2)c1CN(Cc1ccco1)CC(O)COC(C)C.

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

The InChIKey is YDTOIKGLRCVSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O4/c1-20(2)35-19-24(33)16-31(17-26-10-7-15-34-26)18-27-21(3)30-32(23-8-5-4-6-9-23)28(27)36-25-13-11-22(29)12-14-25/h4-15,20,24,33H,16-19H2,1-3H3.

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

1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol has a molecular weight of 510.03 g/mol, XLogP of 6.01, 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)-3-methyl-1-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 46025818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).