3-acetyl-N-[2-[3-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-1-yl]propyl]pyrazole-1-carboxamide

C20H17F3N6O2 — CID 118237077

About 3-acetyl-N-[2-[3-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-1-yl]propyl]pyrazole-1-carboxamide

3-acetyl-N-[2-[3-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-1-yl]propyl]pyrazole-1-carboxamide (PubChem CID 118237077) has the molecular formula C20H17F3N6O2 and a molecular weight of 430.39 g/mol. Its IUPAC name is 3-acetyl-N-[2-[3-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-1-yl]propyl]pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: 3-acetyl-N-[2-[3-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-1-yl]propyl]pyrazole-1-carboxamide
• PubChem CID: 118237077
• Molecular Formula: C20H17F3N6O2
• Molecular Weight: 430.39 g/mol
• Exact Mass: 430.14
• IUPAC Name: 3-acetyl-N-[2-[3-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-1-yl]propyl]pyrazole-1-carboxamide
• SMILES: CC(=O)c1ccn(C(=O)NCC(C)n2ccc(-c3ccc(C#N)c(C(F)(F)F)c3)n2)n1
• InChI: InChI=1S/C20H17F3N6O2/c1-12(11-25-19(31)29-8-5-17(26-29)13(2)30)28-7-6-18(27-28)14-3-4-15(10-24)16(9-14)20(21,22)23/h3-9,12H,11H2,1-2H3,(H,25,31)
• InChIKey: GYBGISGERWKQHR-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 105.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.39
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[2-[3-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-1-yl]propyl]pyrazole-1-carboxamide?

The IUPAC name of 3-acetyl-N-[2-[3-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-1-yl]propyl]pyrazole-1-carboxamide (CID 118237077) is 3-acetyl-N-[2-[3-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-1-yl]propyl]pyrazole-1-carboxamide.

What is the SMILES notation for 3-acetyl-N-[2-[3-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-1-yl]propyl]pyrazole-1-carboxamide?

The canonical SMILES for 3-acetyl-N-[2-[3-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-1-yl]propyl]pyrazole-1-carboxamide is CC(=O)c1ccn(C(=O)NCC(C)n2ccc(-c3ccc(C#N)c(C(F)(F)F)c3)n2)n1.

What is the InChIKey of 3-acetyl-N-[2-[3-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-1-yl]propyl]pyrazole-1-carboxamide?

The InChIKey is GYBGISGERWKQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O2/c1-12(11-25-19(31)29-8-5-17(26-29)13(2)30)28-7-6-18(27-28)14-3-4-15(10-24)16(9-14)20(21,22)23/h3-9,12H,11H2,1-2H3,(H,25,31).

What are the key properties of 3-acetyl-N-[2-[3-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-1-yl]propyl]pyrazole-1-carboxamide?

3-acetyl-N-[2-[3-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-1-yl]propyl]pyrazole-1-carboxamide has a molecular weight of 430.39 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-N-[2-[3-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-1-yl]propyl]pyrazole-1-carboxamide is sourced from PubChem (CID 118237077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).