ethyl (7S)-5-[3-chloro-4-(trifluoromethoxy)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate;sulfane

C17H17ClF3N3O4S — CID 161351817

IUPACethyl (7S)-5-[3-chloro-4-(trifluoromethoxy)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate;sulfane
SMILESCCOC(=O)c1cnn2c1C(=O)N(c1ccc(OC(F)(F)F)c(Cl)c1)C[C@@H]2C.S
InChIInChI=1S/C17H15ClF3N3O4.H2S/c1-3-27-16(26)11-7-22-24-9(2)8-23(15(25)14(11)24)10-4-5-13(12(18)6-10)28-17(19,20)21;/h4-7,9H,3,8H2,1-2H3;1H2/t9-;/m0./s1
InChIKeyVOAGOXGOLMFMEM-FVGYRXGTSA-N
MW451.85 g/mol
LogP3.95
Rot. Bonds4

About ethyl (7S)-5-[3-chloro-4-(trifluoromethoxy)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate;sulfane

ethyl (7S)-5-[3-chloro-4-(trifluoromethoxy)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate;sulfane (PubChem CID 161351817) has the molecular formula C17H17ClF3N3O4S and a molecular weight of 451.85 g/mol. Its IUPAC name is ethyl (7S)-5-[3-chloro-4-(trifluoromethoxy)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate;sulfane.

Molecular Properties

Compound Nameethyl (7S)-5-[3-chloro-4-(trifluoromethoxy)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate;sulfane
PubChem CID161351817
Molecular FormulaC17H17ClF3N3O4S
Molecular Weight451.85 g/mol
Exact Mass451.06
IUPAC Nameethyl (7S)-5-[3-chloro-4-(trifluoromethoxy)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate;sulfane
SMILESCCOC(=O)c1cnn2c1C(=O)N(c1ccc(OC(F)(F)F)c(Cl)c1)C[C@@H]2C.S
InChIInChI=1S/C17H15ClF3N3O4.H2S/c1-3-27-16(26)11-7-22-24-9(2)8-23(15(25)14(11)24)10-4-5-13(12(18)6-10)28-17(19,20)21;/h4-7,9H,3,8H2,1-2H3;1H2/t9-;/m0./s1
InChIKeyVOAGOXGOLMFMEM-FVGYRXGTSA-N
XLogP3.95
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.85
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-5-[3-chloro-4-(trifluoromethoxy)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate;sulfane?
The IUPAC name of ethyl (7S)-5-[3-chloro-4-(trifluoromethoxy)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate;sulfane (CID 161351817) is ethyl (7S)-5-[3-chloro-4-(trifluoromethoxy)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate;sulfane.
What is the SMILES notation for ethyl (7S)-5-[3-chloro-4-(trifluoromethoxy)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate;sulfane?
The canonical SMILES for ethyl (7S)-5-[3-chloro-4-(trifluoromethoxy)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate;sulfane is CCOC(=O)c1cnn2c1C(=O)N(c1ccc(OC(F)(F)F)c(Cl)c1)C[C@@H]2C.S.
What is the InChIKey of ethyl (7S)-5-[3-chloro-4-(trifluoromethoxy)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate;sulfane?
The InChIKey is VOAGOXGOLMFMEM-FVGYRXGTSA-N. The full InChI is InChI=1S/C17H15ClF3N3O4.H2S/c1-3-27-16(26)11-7-22-24-9(2)8-23(15(25)14(11)24)10-4-5-13(12(18)6-10)28-17(19,20)21;/h4-7,9H,3,8H2,1-2H3;1H2/t9-;/m0./s1.
What are the key properties of ethyl (7S)-5-[3-chloro-4-(trifluoromethoxy)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate;sulfane?
ethyl (7S)-5-[3-chloro-4-(trifluoromethoxy)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate;sulfane has a molecular weight of 451.85 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-5-[3-chloro-4-(trifluoromethoxy)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate;sulfane is sourced from PubChem (CID 161351817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).