(7S)-5-[3-(methoxymethyl)-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid

C17H16F3N3O4 — CID 118700930

IUPAC(7S)-5-[3-(methoxymethyl)-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid
SMILESCOCc1cc(N2C[C@H](C)n3ncc(C(=O)O)c3C2=O)ccc1C(F)(F)F
InChIInChI=1S/C17H16F3N3O4/c1-9-7-22(15(24)14-12(16(25)26)6-21-23(9)14)11-3-4-13(17(18,19)20)10(5-11)8-27-2/h3-6,9H,7-8H2,1-2H3,(H,25,26)/t9-/m0/s1
InChIKeyAJXQZIUIUVTFES-VIFPVBQESA-N
MW383.33 g/mol
LogP2.97
Rot. Bonds4

About (7S)-5-[3-(methoxymethyl)-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid

(7S)-5-[3-(methoxymethyl)-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid (PubChem CID 118700930) has the molecular formula C17H16F3N3O4 and a molecular weight of 383.33 g/mol. Its IUPAC name is (7S)-5-[3-(methoxymethyl)-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid.

Molecular Properties

Compound Name(7S)-5-[3-(methoxymethyl)-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid
PubChem CID118700930
Molecular FormulaC17H16F3N3O4
Molecular Weight383.33 g/mol
Exact Mass383.11
IUPAC Name(7S)-5-[3-(methoxymethyl)-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid
SMILESCOCc1cc(N2C[C@H](C)n3ncc(C(=O)O)c3C2=O)ccc1C(F)(F)F
InChIInChI=1S/C17H16F3N3O4/c1-9-7-22(15(24)14-12(16(25)26)6-21-23(9)14)11-3-4-13(17(18,19)20)10(5-11)8-27-2/h3-6,9H,7-8H2,1-2H3,(H,25,26)/t9-/m0/s1
InChIKeyAJXQZIUIUVTFES-VIFPVBQESA-N
XLogP2.97
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7S)-5-[3-(methoxymethyl)-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid?
The IUPAC name of (7S)-5-[3-(methoxymethyl)-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid (CID 118700930) is (7S)-5-[3-(methoxymethyl)-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid.
What is the SMILES notation for (7S)-5-[3-(methoxymethyl)-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid?
The canonical SMILES for (7S)-5-[3-(methoxymethyl)-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid is COCc1cc(N2C[C@H](C)n3ncc(C(=O)O)c3C2=O)ccc1C(F)(F)F.
What is the InChIKey of (7S)-5-[3-(methoxymethyl)-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid?
The InChIKey is AJXQZIUIUVTFES-VIFPVBQESA-N. The full InChI is InChI=1S/C17H16F3N3O4/c1-9-7-22(15(24)14-12(16(25)26)6-21-23(9)14)11-3-4-13(17(18,19)20)10(5-11)8-27-2/h3-6,9H,7-8H2,1-2H3,(H,25,26)/t9-/m0/s1.
What are the key properties of (7S)-5-[3-(methoxymethyl)-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid?
(7S)-5-[3-(methoxymethyl)-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid has a molecular weight of 383.33 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-[3-(methoxymethyl)-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid is sourced from PubChem (CID 118700930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).