N-[[2,4-dimethyl-5-[[3-(5-oxo-1,4-dihydropyrazol-4-yl)-1H-pyrazin-2-ylidene]methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide

C17H17F3N6O2 — CID 87939033

About N-[[2,4-dimethyl-5-[[3-(5-oxo-1,4-dihydropyrazol-4-yl)-1H-pyrazin-2-ylidene]methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide

N-[[2,4-dimethyl-5-[[3-(5-oxo-1,4-dihydropyrazol-4-yl)-1H-pyrazin-2-ylidene]methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 87939033) has the molecular formula C17H17F3N6O2 and a molecular weight of 394.36 g/mol. Its IUPAC name is N-[[2,4-dimethyl-5-[[3-(5-oxo-1,4-dihydropyrazol-4-yl)-1H-pyrazin-2-ylidene]methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[[2,4-dimethyl-5-[[3-(5-oxo-1,4-dihydropyrazol-4-yl)-1H-pyrazin-2-ylidene]methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide
• PubChem CID: 87939033
• Molecular Formula: C17H17F3N6O2
• Molecular Weight: 394.36 g/mol
• Exact Mass: 394.14
• IUPAC Name: N-[[2,4-dimethyl-5-[[3-(5-oxo-1,4-dihydropyrazol-4-yl)-1H-pyrazin-2-ylidene]methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide
• SMILES: Cc1[nH]c(C=C2NC=CN=C2C2C=NNC2=O)c(C)c1CNC(=O)C(F)(F)F
• InChI: InChI=1S/C17H17F3N6O2/c1-8-10(6-23-16(28)17(18,19)20)9(2)25-12(8)5-13-14(22-4-3-21-13)11-7-24-26-15(11)27/h3-5,7,11,21,25H,6H2,1-2H3,(H,23,28)(H,26,27)
• InChIKey: XSILTSDTCVVIBL-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 110.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.36
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[2,4-dimethyl-5-[[3-(5-oxo-1,4-dihydropyrazol-4-yl)-1H-pyrazin-2-ylidene]methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[[2,4-dimethyl-5-[[3-(5-oxo-1,4-dihydropyrazol-4-yl)-1H-pyrazin-2-ylidene]methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide (CID 87939033) is N-[[2,4-dimethyl-5-[[3-(5-oxo-1,4-dihydropyrazol-4-yl)-1H-pyrazin-2-ylidene]methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[[2,4-dimethyl-5-[[3-(5-oxo-1,4-dihydropyrazol-4-yl)-1H-pyrazin-2-ylidene]methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[[2,4-dimethyl-5-[[3-(5-oxo-1,4-dihydropyrazol-4-yl)-1H-pyrazin-2-ylidene]methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide is Cc1[nH]c(C=C2NC=CN=C2C2C=NNC2=O)c(C)c1CNC(=O)C(F)(F)F.

What is the InChIKey of N-[[2,4-dimethyl-5-[[3-(5-oxo-1,4-dihydropyrazol-4-yl)-1H-pyrazin-2-ylidene]methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide?

The InChIKey is XSILTSDTCVVIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O2/c1-8-10(6-23-16(28)17(18,19)20)9(2)25-12(8)5-13-14(22-4-3-21-13)11-7-24-26-15(11)27/h3-5,7,11,21,25H,6H2,1-2H3,(H,23,28)(H,26,27).

What are the key properties of N-[[2,4-dimethyl-5-[[3-(5-oxo-1,4-dihydropyrazol-4-yl)-1H-pyrazin-2-ylidene]methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide?

N-[[2,4-dimethyl-5-[[3-(5-oxo-1,4-dihydropyrazol-4-yl)-1H-pyrazin-2-ylidene]methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 394.36 g/mol, XLogP of 1.40, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2,4-dimethyl-5-[[3-(5-oxo-1,4-dihydropyrazol-4-yl)-1H-pyrazin-2-ylidene]methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87939033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).