1-(2,6-dichlorophenyl)-4-[4-[2-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]anilino]pyrazole-3-carboxamide

C22H18Cl2F3N7O — CID 162439995

About 1-(2,6-dichlorophenyl)-4-[4-[2-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]anilino]pyrazole-3-carboxamide

1-(2,6-dichlorophenyl)-4-[4-[2-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]anilino]pyrazole-3-carboxamide (PubChem CID 162439995) has the molecular formula C22H18Cl2F3N7O and a molecular weight of 524.33 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-4-[4-[2-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]anilino]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2,6-dichlorophenyl)-4-[4-[2-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]anilino]pyrazole-3-carboxamide
• PubChem CID: 162439995
• Molecular Formula: C22H18Cl2F3N7O
• Molecular Weight: 524.33 g/mol
• Exact Mass: 523.09
• IUPAC Name: 1-(2,6-dichlorophenyl)-4-[4-[2-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]anilino]pyrazole-3-carboxamide
• SMILES: CCCn1nc(C(F)(F)F)nc1-c1ccc(Nc2cn(-c3c(Cl)cccc3Cl)nc2C(N)=O)cc1
• InChI: InChI=1S/C22H18Cl2F3N7O/c1-2-10-33-20(30-21(32-33)22(25,26)27)12-6-8-13(9-7-12)29-16-11-34(31-17(16)19(28)35)18-14(23)4-3-5-15(18)24/h3-9,11,29H,2,10H2,1H3,(H2,28,35)
• InChIKey: HJCLJDFMAXLIAP-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 103.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.33
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-4-[4-[2-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]anilino]pyrazole-3-carboxamide?

The IUPAC name of 1-(2,6-dichlorophenyl)-4-[4-[2-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]anilino]pyrazole-3-carboxamide (CID 162439995) is 1-(2,6-dichlorophenyl)-4-[4-[2-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]anilino]pyrazole-3-carboxamide.

What is the SMILES notation for 1-(2,6-dichlorophenyl)-4-[4-[2-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]anilino]pyrazole-3-carboxamide?

The canonical SMILES for 1-(2,6-dichlorophenyl)-4-[4-[2-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]anilino]pyrazole-3-carboxamide is CCCn1nc(C(F)(F)F)nc1-c1ccc(Nc2cn(-c3c(Cl)cccc3Cl)nc2C(N)=O)cc1.

What is the InChIKey of 1-(2,6-dichlorophenyl)-4-[4-[2-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]anilino]pyrazole-3-carboxamide?

The InChIKey is HJCLJDFMAXLIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3N7O/c1-2-10-33-20(30-21(32-33)22(25,26)27)12-6-8-13(9-7-12)29-16-11-34(31-17(16)19(28)35)18-14(23)4-3-5-15(18)24/h3-9,11,29H,2,10H2,1H3,(H2,28,35).

What are the key properties of 1-(2,6-dichlorophenyl)-4-[4-[2-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]anilino]pyrazole-3-carboxamide?

1-(2,6-dichlorophenyl)-4-[4-[2-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]anilino]pyrazole-3-carboxamide has a molecular weight of 524.33 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-dichlorophenyl)-4-[4-[2-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]anilino]pyrazole-3-carboxamide is sourced from PubChem (CID 162439995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).