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

C17H18F3N3O3S — CID 157283210

IUPAC(7S)-5-[3-ethyl-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid;sulfane
SMILESCCc1cc(N2C[C@H](C)n3ncc(C(=O)O)c3C2=O)ccc1C(F)(F)F.S
InChIInChI=1S/C17H16F3N3O3.H2S/c1-3-10-6-11(4-5-13(10)17(18,19)20)22-8-9(2)23-14(15(22)24)12(7-21-23)16(25)26;/h4-7,9H,3,8H2,1-2H3,(H,25,26);1H2/t9-;/m0./s1
InChIKeyAZXMTNKWWYIROB-FVGYRXGTSA-N
MW401.41 g/mol
LogP3.50
Rot. Bonds3

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

(7S)-5-[3-ethyl-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid;sulfane (PubChem CID 157283210) has the molecular formula C17H18F3N3O3S and a molecular weight of 401.41 g/mol. Its IUPAC name is (7S)-5-[3-ethyl-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid;sulfane.

Molecular Properties

Compound Name(7S)-5-[3-ethyl-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid;sulfane
PubChem CID157283210
Molecular FormulaC17H18F3N3O3S
Molecular Weight401.41 g/mol
Exact Mass401.10
IUPAC Name(7S)-5-[3-ethyl-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid;sulfane
SMILESCCc1cc(N2C[C@H](C)n3ncc(C(=O)O)c3C2=O)ccc1C(F)(F)F.S
InChIInChI=1S/C17H16F3N3O3.H2S/c1-3-10-6-11(4-5-13(10)17(18,19)20)22-8-9(2)23-14(15(22)24)12(7-21-23)16(25)26;/h4-7,9H,3,8H2,1-2H3,(H,25,26);1H2/t9-;/m0./s1
InChIKeyAZXMTNKWWYIROB-FVGYRXGTSA-N
XLogP3.50
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7S)-5-[3-ethyl-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid;sulfane?
The IUPAC name of (7S)-5-[3-ethyl-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid;sulfane (CID 157283210) is (7S)-5-[3-ethyl-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid;sulfane.
What is the SMILES notation for (7S)-5-[3-ethyl-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid;sulfane?
The canonical SMILES for (7S)-5-[3-ethyl-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid;sulfane is CCc1cc(N2C[C@H](C)n3ncc(C(=O)O)c3C2=O)ccc1C(F)(F)F.S.
What is the InChIKey of (7S)-5-[3-ethyl-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid;sulfane?
The InChIKey is AZXMTNKWWYIROB-FVGYRXGTSA-N. The full InChI is InChI=1S/C17H16F3N3O3.H2S/c1-3-10-6-11(4-5-13(10)17(18,19)20)22-8-9(2)23-14(15(22)24)12(7-21-23)16(25)26;/h4-7,9H,3,8H2,1-2H3,(H,25,26);1H2/t9-;/m0./s1.
What are the key properties of (7S)-5-[3-ethyl-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid;sulfane?
(7S)-5-[3-ethyl-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid;sulfane has a molecular weight of 401.41 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-[3-ethyl-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid;sulfane is sourced from PubChem (CID 157283210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).