2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(3-hydroxycyclohepta-1,3,4,6-tetraen-1-yl)acetamide

C19H13ClF3N3O3 — CID 176530354

About 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(3-hydroxycyclohepta-1,3,4,6-tetraen-1-yl)acetamide

2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(3-hydroxycyclohepta-1,3,4,6-tetraen-1-yl)acetamide (PubChem CID 176530354) has the molecular formula C19H13ClF3N3O3 and a molecular weight of 423.78 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(3-hydroxycyclohepta-1,3,4,6-tetraen-1-yl)acetamide.

Molecular Properties

• Compound Name: 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(3-hydroxycyclohepta-1,3,4,6-tetraen-1-yl)acetamide
• PubChem CID: 176530354
• Molecular Formula: C19H13ClF3N3O3
• Molecular Weight: 423.78 g/mol
• Exact Mass: 423.06
• IUPAC Name: 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(3-hydroxycyclohepta-1,3,4,6-tetraen-1-yl)acetamide
• SMILES: O=C(COc1cc(C(F)(F)F)nn1-c1ccccc1Cl)NC1=CC(O)=C=CC=C1
• InChI: InChI=1S/C19H13ClF3N3O3/c20-14-7-3-4-8-15(14)26-18(10-16(25-26)19(21,22)23)29-11-17(28)24-12-5-1-2-6-13(27)9-12/h1-5,7-10,27H,11H2,(H,24,28)
• InChIKey: TVEQGSKOEKLADI-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 76.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.78
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(3-hydroxycyclohepta-1,3,4,6-tetraen-1-yl)acetamide?

The IUPAC name of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(3-hydroxycyclohepta-1,3,4,6-tetraen-1-yl)acetamide (CID 176530354) is 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(3-hydroxycyclohepta-1,3,4,6-tetraen-1-yl)acetamide.

What is the SMILES notation for 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(3-hydroxycyclohepta-1,3,4,6-tetraen-1-yl)acetamide?

The canonical SMILES for 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(3-hydroxycyclohepta-1,3,4,6-tetraen-1-yl)acetamide is O=C(COc1cc(C(F)(F)F)nn1-c1ccccc1Cl)NC1=CC(O)=C=CC=C1.

What is the InChIKey of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(3-hydroxycyclohepta-1,3,4,6-tetraen-1-yl)acetamide?

The InChIKey is TVEQGSKOEKLADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O3/c20-14-7-3-4-8-15(14)26-18(10-16(25-26)19(21,22)23)29-11-17(28)24-12-5-1-2-6-13(27)9-12/h1-5,7-10,27H,11H2,(H,24,28).

What are the key properties of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(3-hydroxycyclohepta-1,3,4,6-tetraen-1-yl)acetamide?

2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(3-hydroxycyclohepta-1,3,4,6-tetraen-1-yl)acetamide has a molecular weight of 423.78 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(3-hydroxycyclohepta-1,3,4,6-tetraen-1-yl)acetamide is sourced from PubChem (CID 176530354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).