2-[4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid

C22H19F3N2O6 — CID 15340617

About 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid

2-[4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid (PubChem CID 15340617) has the molecular formula C22H19F3N2O6 and a molecular weight of 464.40 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid
• PubChem CID: 15340617
• Molecular Formula: C22H19F3N2O6
• Molecular Weight: 464.40 g/mol
• Exact Mass: 464.12
• IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid
• SMILES: COc1cccc(Cn2nc(C(F)(F)F)c(Cc3ccc4c(c3)OCO4)c2OCC(=O)O)c1
• InChI: InChI=1S/C22H19F3N2O6/c1-30-15-4-2-3-14(7-15)10-27-21(31-11-19(28)29)16(20(26-27)22(23,24)25)8-13-5-6-17-18(9-13)33-12-32-17/h2-7,9H,8,10-12H2,1H3,(H,28,29)
• InChIKey: NDGZHGVUBFMTQO-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 92.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.40
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid?

The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid (CID 15340617) is 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid.

What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid?

The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid is COc1cccc(Cn2nc(C(F)(F)F)c(Cc3ccc4c(c3)OCO4)c2OCC(=O)O)c1.

What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid?

The InChIKey is NDGZHGVUBFMTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O6/c1-30-15-4-2-3-14(7-15)10-27-21(31-11-19(28)29)16(20(26-27)22(23,24)25)8-13-5-6-17-18(9-13)33-12-32-17/h2-7,9H,8,10-12H2,1H3,(H,28,29).

What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid?

2-[4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid has a molecular weight of 464.40 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid is sourced from PubChem (CID 15340617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).