(7S)-3-[2-(6-amino-3-pyridinyl)-2-oxoethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

C21H18F3N5O2 — CID 157410456

About (7S)-3-[2-(6-amino-3-pyridinyl)-2-oxoethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

(7S)-3-[2-(6-amino-3-pyridinyl)-2-oxoethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 157410456) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is (7S)-3-[2-(6-amino-3-pyridinyl)-2-oxoethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

• Compound Name: (7S)-3-[2-(6-amino-3-pyridinyl)-2-oxoethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
• PubChem CID: 157410456
• Molecular Formula: C21H18F3N5O2
• Molecular Weight: 429.40 g/mol
• Exact Mass: 429.14
• IUPAC Name: (7S)-3-[2-(6-amino-3-pyridinyl)-2-oxoethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
• SMILES: C[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(CC(=O)c3ccc(N)nc3)cnn21
• InChI: InChI=1S/C21H18F3N5O2/c1-12-11-28(16-5-3-15(4-6-16)21(22,23)24)20(31)19-14(10-27-29(12)19)8-17(30)13-2-7-18(25)26-9-13/h2-7,9-10,12H,8,11H2,1H3,(H2,25,26)/t12-/m0/s1
• InChIKey: GRCFAXJSAHEZFV-LBPRGKRZSA-N
• XLogP: 3.53
• TPSA: 94.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.40
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7S)-3-[2-(6-amino-3-pyridinyl)-2-oxoethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?

The IUPAC name of (7S)-3-[2-(6-amino-3-pyridinyl)-2-oxoethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 157410456) is (7S)-3-[2-(6-amino-3-pyridinyl)-2-oxoethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

What is the SMILES notation for (7S)-3-[2-(6-amino-3-pyridinyl)-2-oxoethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?

The canonical SMILES for (7S)-3-[2-(6-amino-3-pyridinyl)-2-oxoethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is C[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(CC(=O)c3ccc(N)nc3)cnn21.

What is the InChIKey of (7S)-3-[2-(6-amino-3-pyridinyl)-2-oxoethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?

The InChIKey is GRCFAXJSAHEZFV-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c1-12-11-28(16-5-3-15(4-6-16)21(22,23)24)20(31)19-14(10-27-29(12)19)8-17(30)13-2-7-18(25)26-9-13/h2-7,9-10,12H,8,11H2,1H3,(H2,25,26)/t12-/m0/s1.

What are the key properties of (7S)-3-[2-(6-amino-3-pyridinyl)-2-oxoethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?

(7S)-3-[2-(6-amino-3-pyridinyl)-2-oxoethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 429.40 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-[2-(6-amino-3-pyridinyl)-2-oxoethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 157410456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).