(7S)-N-[5-(hydroxymethyl)-3-pyridinyl]-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide

C21H18F3N5O3 — CID 118694222

About (7S)-N-[5-(hydroxymethyl)-3-pyridinyl]-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide

(7S)-N-[5-(hydroxymethyl)-3-pyridinyl]-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 118694222) has the molecular formula C21H18F3N5O3 and a molecular weight of 445.40 g/mol. Its IUPAC name is (7S)-N-[5-(hydroxymethyl)-3-pyridinyl]-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

• Compound Name: (7S)-N-[5-(hydroxymethyl)-3-pyridinyl]-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
• PubChem CID: 118694222
• Molecular Formula: C21H18F3N5O3
• Molecular Weight: 445.40 g/mol
• Exact Mass: 445.14
• IUPAC Name: (7S)-N-[5-(hydroxymethyl)-3-pyridinyl]-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
• SMILES: C[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(C(=O)Nc3cncc(CO)c3)cnn21
• InChI: InChI=1S/C21H18F3N5O3/c1-12-10-28(16-4-2-14(3-5-16)21(22,23)24)20(32)18-17(9-26-29(12)18)19(31)27-15-6-13(11-30)7-25-8-15/h2-9,12,30H,10-11H2,1H3,(H,27,31)/t12-/m0/s1
• InChIKey: DCHHUKKPLVCWSA-LBPRGKRZSA-N
• XLogP: 3.26
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.40
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (7S)-N-[5-(hydroxymethyl)-3-pyridinyl]-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide (CID 118694222) is (7S)-N-[5-(hydroxymethyl)-3-pyridinyl]-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide.

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

The canonical SMILES for (7S)-N-[5-(hydroxymethyl)-3-pyridinyl]-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide is C[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(C(=O)Nc3cncc(CO)c3)cnn21.

What is the InChIKey of (7S)-N-[5-(hydroxymethyl)-3-pyridinyl]-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?

The InChIKey is DCHHUKKPLVCWSA-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18F3N5O3/c1-12-10-28(16-4-2-14(3-5-16)21(22,23)24)20(32)18-17(9-26-29(12)18)19(31)27-15-6-13(11-30)7-25-8-15/h2-9,12,30H,10-11H2,1H3,(H,27,31)/t12-/m0/s1.

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

(7S)-N-[5-(hydroxymethyl)-3-pyridinyl]-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 445.40 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-[5-(hydroxymethyl)-3-pyridinyl]-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 118694222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).