N-(3-cyanophenyl)-4-oxo-5-[4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide

C26H18F3N5O2S — CID 170713175

About N-(3-cyanophenyl)-4-oxo-5-[4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide

N-(3-cyanophenyl)-4-oxo-5-[4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 170713175) has the molecular formula C26H18F3N5O2S and a molecular weight of 521.52 g/mol. Its IUPAC name is N-(3-cyanophenyl)-4-oxo-5-[4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-cyanophenyl)-4-oxo-5-[4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
• PubChem CID: 170713175
• Molecular Formula: C26H18F3N5O2S
• Molecular Weight: 521.52 g/mol
• Exact Mass: 521.11
• IUPAC Name: N-(3-cyanophenyl)-4-oxo-5-[4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
• SMILES: N#Cc1cccc(NC(=O)c2cnn3c2C(=O)N(c2ccc(Cc4ccc(C(F)(F)F)s4)cc2)CC3)c1
• InChI: InChI=1S/C26H18F3N5O2S/c27-26(28,29)22-9-8-20(37-22)13-16-4-6-19(7-5-16)33-10-11-34-23(25(33)36)21(15-31-34)24(35)32-18-3-1-2-17(12-18)14-30/h1-9,12,15H,10-11,13H2,(H,32,35)
• InChIKey: BMKMUAYXNAJVAA-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.52
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-4-oxo-5-[4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?

The IUPAC name of N-(3-cyanophenyl)-4-oxo-5-[4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide (CID 170713175) is N-(3-cyanophenyl)-4-oxo-5-[4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide.

What is the SMILES notation for N-(3-cyanophenyl)-4-oxo-5-[4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?

The canonical SMILES for N-(3-cyanophenyl)-4-oxo-5-[4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide is N#Cc1cccc(NC(=O)c2cnn3c2C(=O)N(c2ccc(Cc4ccc(C(F)(F)F)s4)cc2)CC3)c1.

What is the InChIKey of N-(3-cyanophenyl)-4-oxo-5-[4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?

The InChIKey is BMKMUAYXNAJVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N5O2S/c27-26(28,29)22-9-8-20(37-22)13-16-4-6-19(7-5-16)33-10-11-34-23(25(33)36)21(15-31-34)24(35)32-18-3-1-2-17(12-18)14-30/h1-9,12,15H,10-11,13H2,(H,32,35).

What are the key properties of N-(3-cyanophenyl)-4-oxo-5-[4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?

N-(3-cyanophenyl)-4-oxo-5-[4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 521.52 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyanophenyl)-4-oxo-5-[4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 170713175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).