(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-iodo-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane

C14H12ClF3IN3OS — CID 159643492

IUPAC(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-iodo-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)c(Cl)c2)C(=O)c2c(I)cnn21.S
InChIInChI=1S/C14H10ClF3IN3O.H2S/c1-7-6-21(13(23)12-11(19)5-20-22(7)12)8-2-3-9(10(15)4-8)14(16,17)18;/h2-5,7H,6H2,1H3;1H2/t7-;/m0./s1
InChIKeyMQQVIWMAPMMCTE-FJXQXJEOSA-N
MW489.69 g/mol
LogP4.49
Rot. Bonds1

About (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-iodo-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane

(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-iodo-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane (PubChem CID 159643492) has the molecular formula C14H12ClF3IN3OS and a molecular weight of 489.69 g/mol. Its IUPAC name is (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-iodo-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane.

Molecular Properties

Compound Name(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-iodo-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
PubChem CID159643492
Molecular FormulaC14H12ClF3IN3OS
Molecular Weight489.69 g/mol
Exact Mass488.94
IUPAC Name(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-iodo-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)c(Cl)c2)C(=O)c2c(I)cnn21.S
InChIInChI=1S/C14H10ClF3IN3O.H2S/c1-7-6-21(13(23)12-11(19)5-20-22(7)12)8-2-3-9(10(15)4-8)14(16,17)18;/h2-5,7H,6H2,1H3;1H2/t7-;/m0./s1
InChIKeyMQQVIWMAPMMCTE-FJXQXJEOSA-N
XLogP4.49
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.69
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(7S)-3-iodo-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
CID 158279765
(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-(2-fluoro-4-pyridinyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 121293343
(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-3-(2-propan-2-yl-1H-imidazol-5-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 121378694
(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-N-(5-methyl-3-pyridinyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane
CID 159449948
(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(5-fluoro-2-pyridinyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
CID 118694288
(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-N-pyridin-3-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;methane;sulfane
CID 158547915
6-(tert-butylamino)-N-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-5-methylpyridine-3-carboxamide
CID 118693791
5-[3-methoxy-4-(trifluoromethyl)phenyl]-3,7-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 145008242
5-[3-(fluoromethyl)-4-(trifluoromethyl)phenyl]-3,7-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 145008195
N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-2-(2-hydroxyethylamino)pyridine-3-carboxamide
CID 145008373
tert-butyl N-[5-[[[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]amino]-hydroxymethyl]-4-methyl-2-pyridinyl]carbamate
CID 130293391
tert-butyl N-[5-[2-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]acetyl]-2-pyridinyl]carbamate
CID 160791769

Frequently Asked Questions

What is the IUPAC name of (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-iodo-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane?
The IUPAC name of (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-iodo-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane (CID 159643492) is (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-iodo-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane.
What is the SMILES notation for (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-iodo-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane?
The canonical SMILES for (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-iodo-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane is C[C@H]1CN(c2ccc(C(F)(F)F)c(Cl)c2)C(=O)c2c(I)cnn21.S.
What is the InChIKey of (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-iodo-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane?
The InChIKey is MQQVIWMAPMMCTE-FJXQXJEOSA-N. The full InChI is InChI=1S/C14H10ClF3IN3O.H2S/c1-7-6-21(13(23)12-11(19)5-20-22(7)12)8-2-3-9(10(15)4-8)14(16,17)18;/h2-5,7H,6H2,1H3;1H2/t7-;/m0./s1.
What are the key properties of (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-iodo-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane?
(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-iodo-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane has a molecular weight of 489.69 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-iodo-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane is sourced from PubChem (CID 159643492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).