1-[(3α,5β)-3-Hydroxy-3-methyl-20-oxo-19-norpregnan-21-yl]-1H-pyrazole-4-carbonitrile

C₂₅H₃₅N₃O₂CAS 1632051-40-1409.57 g/mol

Open in Covalent MOL file

Alcohol Ketone Nitrile

Properties

Molecular formula: C₂₅H₃₅N₃O₂
Molar mass: 409.57 g/mol
Exact mass: 409.2729 Da
logP: 4.34Crippen estimate
Polar surface area: 78.9 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 3
Stereocentres: R, S, R, R, R, S, S, Sin SMILES atom order

Identifiers

CAS number

1632051-40-1

SMILES

C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C#N)cn4)CC[C@@H]32)C1

InChIKey

HARRKNSQXBRBGZ-GVKWWOCJSA-N

InChI

InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

1H-Pyrazole-4-carbonitrile, 1-[(3α,5β)-3-hydroxy-3-methyl-20-oxo-19-norpregnan-21-yl]-
SAGE 217
Zuranolone
SGE 797
S-812217

Work with 1-[(3α,5β)-3-Hydroxy-3-methyl-20-oxo-19-norpregnan-21-yl]-1H-pyrazole-4-carbonitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Elsewhere

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