dimethyl 5-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]benzene-1,3-dicarboxylate

C20H19ClF3N3O5 — CID 19554353

About dimethyl 5-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]benzene-1,3-dicarboxylate

dimethyl 5-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]benzene-1,3-dicarboxylate (PubChem CID 19554353) has the molecular formula C20H19ClF3N3O5 and a molecular weight of 473.84 g/mol. Its IUPAC name is dimethyl 5-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]benzene-1,3-dicarboxylate
• PubChem CID: 19554353
• Molecular Formula: C20H19ClF3N3O5
• Molecular Weight: 473.84 g/mol
• Exact Mass: 473.10
• IUPAC Name: dimethyl 5-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]benzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(NC(=O)CCn2nc(C(F)(F)F)c(Cl)c2C2CC2)cc(C(=O)OC)c1
• InChI: InChI=1S/C20H19ClF3N3O5/c1-31-18(29)11-7-12(19(30)32-2)9-13(8-11)25-14(28)5-6-27-16(10-3-4-10)15(21)17(26-27)20(22,23)24/h7-10H,3-6H2,1-2H3,(H,25,28)
• InChIKey: CJHKUPAWJWWLKD-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.84
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]benzene-1,3-dicarboxylate (CID 19554353) is dimethyl 5-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)CCn2nc(C(F)(F)F)c(Cl)c2C2CC2)cc(C(=O)OC)c1.

What is the InChIKey of dimethyl 5-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]benzene-1,3-dicarboxylate?

The InChIKey is CJHKUPAWJWWLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3O5/c1-31-18(29)11-7-12(19(30)32-2)9-13(8-11)25-14(28)5-6-27-16(10-3-4-10)15(21)17(26-27)20(22,23)24/h7-10H,3-6H2,1-2H3,(H,25,28).

What are the key properties of dimethyl 5-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]benzene-1,3-dicarboxylate?

dimethyl 5-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]benzene-1,3-dicarboxylate has a molecular weight of 473.84 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 19554353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).