6-(3,4-dimethylphenyl)-N-[(1R)-1-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide

C25H22F4N4O3 — CID 156653298

About 6-(3,4-dimethylphenyl)-N-[(1R)-1-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide

6-(3,4-dimethylphenyl)-N-[(1R)-1-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide (PubChem CID 156653298) has the molecular formula C25H22F4N4O3 and a molecular weight of 502.47 g/mol. Its IUPAC name is 6-(3,4-dimethylphenyl)-N-[(1R)-1-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(3,4-dimethylphenyl)-N-[(1R)-1-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• PubChem CID: 156653298
• Molecular Formula: C25H22F4N4O3
• Molecular Weight: 502.47 g/mol
• Exact Mass: 502.16
• IUPAC Name: 6-(3,4-dimethylphenyl)-N-[(1R)-1-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• SMILES: Cc1ccc(-c2cn3nc(C(=O)N[C@H](CCO)c4ccc(F)cc4)c(C(F)(F)F)c3c(=O)[nH]2)cc1C
• InChI: InChI=1S/C25H22F4N4O3/c1-13-3-4-16(11-14(13)2)19-12-33-22(24(36)31-19)20(25(27,28)29)21(32-33)23(35)30-18(9-10-34)15-5-7-17(26)8-6-15/h3-8,11-12,18,34H,9-10H2,1-2H3,(H,30,35)(H,31,36)/t18-/m1/s1
• InChIKey: SGHAKKWQSVTPPO-GOSISDBHSA-N
• XLogP: 4.32
• TPSA: 99.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.47
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethylphenyl)-N-[(1R)-1-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide?

The IUPAC name of 6-(3,4-dimethylphenyl)-N-[(1R)-1-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide (CID 156653298) is 6-(3,4-dimethylphenyl)-N-[(1R)-1-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide.

What is the SMILES notation for 6-(3,4-dimethylphenyl)-N-[(1R)-1-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide?

The canonical SMILES for 6-(3,4-dimethylphenyl)-N-[(1R)-1-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide is Cc1ccc(-c2cn3nc(C(=O)N[C@H](CCO)c4ccc(F)cc4)c(C(F)(F)F)c3c(=O)[nH]2)cc1C.

What is the InChIKey of 6-(3,4-dimethylphenyl)-N-[(1R)-1-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide?

The InChIKey is SGHAKKWQSVTPPO-GOSISDBHSA-N. The full InChI is InChI=1S/C25H22F4N4O3/c1-13-3-4-16(11-14(13)2)19-12-33-22(24(36)31-19)20(25(27,28)29)21(32-33)23(35)30-18(9-10-34)15-5-7-17(26)8-6-15/h3-8,11-12,18,34H,9-10H2,1-2H3,(H,30,35)(H,31,36)/t18-/m1/s1.

What are the key properties of 6-(3,4-dimethylphenyl)-N-[(1R)-1-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide?

6-(3,4-dimethylphenyl)-N-[(1R)-1-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide has a molecular weight of 502.47 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,4-dimethylphenyl)-N-[(1R)-1-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide is sourced from PubChem (CID 156653298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).